[2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide

C157H156Br3N13O18S8 — CID 158454055

IUPAC[2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide
SMILESCCCCC(CC)CN1c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)cc2C2CCCC21.CCN1c2ccc(/C=C/c3sc4ccccc4[n+]3COC=O)cc2C2CCCC21.O=C(O)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)C1CCCC1N2c1ccc(CO)cc1.O=C(O)CCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)SC1=S.O=C(O)CCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)SC1=S.O=COC[n+]1c(/C=C/c2cc(Br)c3c(c2)C2CCCC2N3Cc2ccccc2)sc2ccccc21.[Br-].[Br-]
InChIInChI=1S/C29H26BrN2O2S.C29H25N3O4.C26H34N2O3S2.C25H24N2O4S2.C24H22N2O3S2.C24H25N2O2S.2BrH/c30-24-16-21(13-14-28-32(18-34-19-33)26-10-4-5-12-27(26)35-28)15-23-22-9-6-11-25(22)31(29(23)24)17-20-7-2-1-3-8-20;33-17-18-9-12-20(13-10-18)31-25-8-4-7-22(25)23-15-19(11-14-26(23)31)16-24-27(29(35)36)30-32(28(24)34)21-5-2-1-3-6-21;1-3-5-7-17(4-2)16-28-21-9-6-8-19(21)20-14-18(10-11-22(20)28)15-23-25(31)27(26(32)33-23)13-12-24(29)30;28-14-15-4-7-17(8-5-15)27-20-3-1-2-18(20)19-12-16(6-9-21(19)27)13-22-24(31)26(25(32)33-22)11-10-23(29)30;27-22(28)11-12-25-23(29)21(31-24(25)30)14-15-9-10-20-18(13-15)17-7-4-8-19(17)26(20)16-5-2-1-3-6-16;1-2-25-20-8-5-6-18(20)19-14-17(10-12-21(19)25)11-13-24-26(15-28-16-27)22-7-3-4-9-23(22)29-24;;/h1-5,7-8,10,12-16,19,22,25H,6,9,11,17-18H2;1-3,5-6,9-16,22,25,33H,4,7-8,17H2,(H,35,36);10-11,14-15,17,19,21H,3-9,12-13,16H2,1-2H3,(H,29,30);4-9,12-13,18,20,28H,1-3,10-11,14H2,(H,29,30);1-3,5-6,9-10,13-14,17,19H,4,7-8,11-12H2,(H,27,28);3-4,7,9-14,16,18,20H,2,5-6,8,15H2,1H3;2*1H/q+1;;;;;+1;;/p-2/b;24-16-;23-15+;22-13+;21-14+;;;
InChIKeyAFKBHMBFMKYXSE-IAVIKWFMSA-L
MW3009.30 g/mol
LogP26.55
Rot. Bonds39

About [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide

[2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide (PubChem CID 158454055) has the molecular formula C157H156Br3N13O18S8 and a molecular weight of 3009.30 g/mol. Its IUPAC name is [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide.

Molecular Properties

Compound Name[2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide
PubChem CID158454055
Molecular FormulaC157H156Br3N13O18S8
Molecular Weight3009.30 g/mol
Exact Mass3003.70
IUPAC Name[2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide
SMILESCCCCC(CC)CN1c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)cc2C2CCCC21.CCN1c2ccc(/C=C/c3sc4ccccc4[n+]3COC=O)cc2C2CCCC21.O=C(O)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)C1CCCC1N2c1ccc(CO)cc1.O=C(O)CCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)SC1=S.O=C(O)CCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)SC1=S.O=COC[n+]1c(/C=C/c2cc(Br)c3c(c2)C2CCCC2N3Cc2ccccc2)sc2ccccc21.[Br-].[Br-]
InChIInChI=1S/C29H26BrN2O2S.C29H25N3O4.C26H34N2O3S2.C25H24N2O4S2.C24H22N2O3S2.C24H25N2O2S.2BrH/c30-24-16-21(13-14-28-32(18-34-19-33)26-10-4-5-12-27(26)35-28)15-23-22-9-6-11-25(22)31(29(23)24)17-20-7-2-1-3-8-20;33-17-18-9-12-20(13-10-18)31-25-8-4-7-22(25)23-15-19(11-14-26(23)31)16-24-27(29(35)36)30-32(28(24)34)21-5-2-1-3-6-21;1-3-5-7-17(4-2)16-28-21-9-6-8-19(21)20-14-18(10-11-22(20)28)15-23-25(31)27(26(32)33-23)13-12-24(29)30;28-14-15-4-7-17(8-5-15)27-20-3-1-2-18(20)19-12-16(6-9-21(19)27)13-22-24(31)26(25(32)33-22)11-10-23(29)30;27-22(28)11-12-25-23(29)21(31-24(25)30)14-15-9-10-20-18(13-15)17-7-4-8-19(17)26(20)16-5-2-1-3-6-16;1-2-25-20-8-5-6-18(20)19-14-17(10-12-21(19)25)11-13-24-26(15-28-16-27)22-7-3-4-9-23(22)29-24;;/h1-5,7-8,10,12-16,19,22,25H,6,9,11,17-18H2;1-3,5-6,9-16,22,25,33H,4,7-8,17H2,(H,35,36);10-11,14-15,17,19,21H,3-9,12-13,16H2,1-2H3,(H,29,30);4-9,12-13,18,20,28H,1-3,10-11,14H2,(H,29,30);1-3,5-6,9-10,13-14,17,19H,4,7-8,11-12H2,(H,27,28);3-4,7,9-14,16,18,20H,2,5-6,8,15H2,1H3;2*1H/q+1;;;;;+1;;/p-2/b;24-16-;23-15+;22-13+;21-14+;;;
InChIKeyAFKBHMBFMKYXSE-IAVIKWFMSA-L
XLogP26.55
TPSA363.06 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds39
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003009.30
LogP ≤ 526.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide with MolForge

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Related Compounds

[2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide
CID 162022561
[2-[2-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate
CID 76788052
2-[(2E,5E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethyl formate;3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid;ethyl 2-[(2E,5E)-5-[(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2E,5E)-5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;3-[(5E)-5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;diiodide
CID 159273415
3-[(5E)-5-[(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 46847006
3-[5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 75181470
3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 58371315
2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 58454884
3-[5-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 76736929
2-[2-[(E)-2-(9-benzyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid bromide
CID 46840249
[5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 76790793
2-[2-[2-[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 76790799
2-[2-[2-[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 75217740

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide?
The IUPAC name of [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide (CID 158454055) is [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide.
What is the SMILES notation for [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide?
The canonical SMILES for [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide is CCCCC(CC)CN1c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)cc2C2CCCC21.CCN1c2ccc(/C=C/c3sc4ccccc4[n+]3COC=O)cc2C2CCCC21.O=C(O)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)C1CCCC1N2c1ccc(CO)cc1.O=C(O)CCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)SC1=S.O=C(O)CCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)SC1=S.O=COC[n+]1c(/C=C/c2cc(Br)c3c(c2)C2CCCC2N3Cc2ccccc2)sc2ccccc21.[Br-].[Br-].
What is the InChIKey of [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide?
The InChIKey is AFKBHMBFMKYXSE-IAVIKWFMSA-L. The full InChI is InChI=1S/C29H26BrN2O2S.C29H25N3O4.C26H34N2O3S2.C25H24N2O4S2.C24H22N2O3S2.C24H25N2O2S.2BrH/c30-24-16-21(13-14-28-32(18-34-19-33)26-10-4-5-12-27(26)35-28)15-23-22-9-6-11-25(22)31(29(23)24)17-20-7-2-1-3-8-20;33-17-18-9-12-20(13-10-18)31-25-8-4-7-22(25)23-15-19(11-14-26(23)31)16-24-27(29(35)36)30-32(28(24)34)21-5-2-1-3-6-21;1-3-5-7-17(4-2)16-28-21-9-6-8-19(21)20-14-18(10-11-22(20)28)15-23-25(31)27(26(32)33-23)13-12-24(29)30;28-14-15-4-7-17(8-5-15)27-20-3-1-2-18(20)19-12-16(6-9-21(19)27)13-22-24(31)26(25(32)33-22)11-10-23(29)30;27-22(28)11-12-25-23(29)21(31-24(25)30)14-15-9-10-20-18(13-15)17-7-4-8-19(17)26(20)16-5-2-1-3-6-16;1-2-25-20-8-5-6-18(20)19-14-17(10-12-21(19)25)11-13-24-26(15-28-16-27)22-7-3-4-9-23(22)29-24;;/h1-5,7-8,10,12-16,19,22,25H,6,9,11,17-18H2;1-3,5-6,9-16,22,25,33H,4,7-8,17H2,(H,35,36);10-11,14-15,17,19,21H,3-9,12-13,16H2,1-2H3,(H,29,30);4-9,12-13,18,20,28H,1-3,10-11,14H2,(H,29,30);1-3,5-6,9-10,13-14,17,19H,4,7-8,11-12H2,(H,27,28);3-4,7,9-14,16,18,20H,2,5-6,8,15H2,1H3;2*1H/q+1;;;;;+1;;/p-2/b;24-16-;23-15+;22-13+;21-14+;;;.
What are the key properties of [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide?
[2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide has a molecular weight of 3009.30 g/mol, XLogP of 26.55, 39 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;(4Z)-4-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;dibromide is sourced from PubChem (CID 158454055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).