2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
C144H126N10O16S9 — CID 162223881
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2COC=O)SC1=S.O=COCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)s/c1=C1/SC(=S)N(CC(=O)O)C1=O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)s2)s1)C(=O)O.[C-]#[N+]/C(=C\c1sc(-c2ccc3c(c2)c2ccccc2n3CC)cc1C)C(=O)O
InChIInChI=1S/C48H47N3O4S3.C42H33N3O6S3.C31H28N2O4S2.C23H18N2O2S/c1-2-3-4-5-6-13-27-49-46(54)44(58-48(49)56)47-50(31-55-32-52)45(53)43(57-47)30-34-23-26-42-40(29-34)38-19-14-20-41(38)51(42)37-24-21-33(22-25-37)28-39(35-15-9-7-10-16-35)36-17-11-8-12-18-36;46-25-51-24-44-39(49)36(53-41(44)38-40(50)43(23-37(47)48)42(52)54-38)22-27-16-19-35-33(21-27)31-12-7-13-34(31)45(35)30-17-14-26(15-18-30)20-32(28-8-3-1-4-9-28)29-10-5-2-6-11-29;1-30(2)10-12-33-13-11-31(3,4)25-26(33)20(30)15-17-14-19(29(36)37-27(17)25)22-8-9-24(39-22)23-7-6-18(38-23)16-21(32-5)28(34)35;1-4-25-19-8-6-5-7-16(19)17-12-15(9-10-20(17)25)22-11-14(2)21(28-22)13-18(24-3)23(26)27/h7-12,15-18,21-26,28-30,32,38,41H,2-6,13-14,19-20,27,31H2,1H3;1-6,8-11,14-22,25,31,34H,7,12-13,23-24H2,(H,47,48);6-9,14-16H,10-13H2,1-4H3,(H,34,35);5-13H,4H2,1-2H3,(H,26,27)/b43-30+,47-44+;36-22+,41-38+;21-16-;18-13-
InChIKeyZUMMVFGHLIVMKG-LIOPPXQTSA-N
MW2541.25 g/mol
LogP29.83
Rot. Bonds33
About 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 162223881) has the molecular formula C144H126N10O16S9 and a molecular weight of 2541.25 g/mol. Its IUPAC name is 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
Molecular Properties
| Compound Name | 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid |
|---|---|
| PubChem CID | 162223881 |
| Molecular Formula | C144H126N10O16S9 |
| Molecular Weight | 2541.25 g/mol |
| Exact Mass | 2538.68 |
| IUPAC Name | 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid |
| SMILES | CCCCCCCCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2COC=O)SC1=S.O=COCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)s/c1=C1/SC(=S)N(CC(=O)O)C1=O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)s2)s1)C(=O)O.[C-]#[N+]/C(=C\c1sc(-c2ccc3c(c2)c2ccccc2n3CC)cc1C)C(=O)O |
| InChI | InChI=1S/C48H47N3O4S3.C42H33N3O6S3.C31H28N2O4S2.C23H18N2O2S/c1-2-3-4-5-6-13-27-49-46(54)44(58-48(49)56)47-50(31-55-32-52)45(53)43(57-47)30-34-23-26-42-40(29-34)38-19-14-20-41(38)51(42)37-24-21-33(22-25-37)28-39(35-15-9-7-10-16-35)36-17-11-8-12-18-36;46-25-51-24-44-39(49)36(53-41(44)38-40(50)43(23-37(47)48)42(52)54-38)22-27-16-19-35-33(21-27)31-12-7-13-34(31)45(35)30-17-14-26(15-18-30)20-32(28-8-3-1-4-9-28)29-10-5-2-6-11-29;1-30(2)10-12-33-13-11-31(3,4)25-26(33)20(30)15-17-14-19(29(36)37-27(17)25)22-8-9-24(39-22)23-7-6-18(38-23)16-21(32-5)28(34)35;1-4-25-19-8-6-5-7-16(19)17-12-15(9-10-20(17)25)22-11-14(2)21(28-22)13-18(24-3)23(26)27/h7-12,15-18,21-26,28-30,32,38,41H,2-6,13-14,19-20,27,31H2,1H3;1-6,8-11,14-22,25,31,34H,7,12-13,23-24H2,(H,47,48);6-9,14-16H,10-13H2,1-4H3,(H,34,35);5-13H,4H2,1-2H3,(H,26,27)/b43-30+,47-44+;36-22+,41-38+;21-16-;18-13- |
| InChIKey | ZUMMVFGHLIVMKG-LIOPPXQTSA-N |
| XLogP | 29.83 |
| TPSA | 302.70 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 179 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2541.25 |
| LogP ≤ 5 | 29.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 162223881) is 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCCCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2COC=O)SC1=S.O=COCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)s/c1=C1/SC(=S)N(CC(=O)O)C1=O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)s2)s1)C(=O)O.[C-]#[N+]/C(=C\c1sc(-c2ccc3c(c2)c2ccccc2n3CC)cc1C)C(=O)O.
What is the InChIKey of 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZUMMVFGHLIVMKG-LIOPPXQTSA-N. The full InChI is InChI=1S/C48H47N3O4S3.C42H33N3O6S3.C31H28N2O4S2.C23H18N2O2S/c1-2-3-4-5-6-13-27-49-46(54)44(58-48(49)56)47-50(31-55-32-52)45(53)43(57-47)30-34-23-26-42-40(29-34)38-19-14-20-41(38)51(42)37-24-21-33(22-25-37)28-39(35-15-9-7-10-16-35)36-17-11-8-12-18-36;46-25-51-24-44-39(49)36(53-41(44)38-40(50)43(23-37(47)48)42(52)54-38)22-27-16-19-35-33(21-27)31-12-7-13-34(31)45(35)30-17-14-26(15-18-30)20-32(28-8-3-1-4-9-28)29-10-5-2-6-11-29;1-30(2)10-12-33-13-11-31(3,4)25-26(33)20(30)15-17-14-19(29(36)37-27(17)25)22-8-9-24(39-22)23-7-6-18(38-23)16-21(32-5)28(34)35;1-4-25-19-8-6-5-7-16(19)17-12-15(9-10-20(17)25)22-11-14(2)21(28-22)13-18(24-3)23(26)27/h7-12,15-18,21-26,28-30,32,38,41H,2-6,13-14,19-20,27,31H2,1H3;1-6,8-11,14-22,25,31,34H,7,12-13,23-24H2,(H,47,48);6-9,14-16H,10-13H2,1-4H3,(H,34,35);5-13H,4H2,1-2H3,(H,26,27)/b43-30+,47-44+;36-22+,41-38+;21-16-;18-13-.
What are the key properties of 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 2541.25 g/mol, XLogP of 29.83, 33 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;(Z)-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-2-isocyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 162223881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162223881 — identifiers, structure, computed properties (public domain)
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