4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide

C71H80Cl2N4O11S3 — CID 91259332

IUPAC4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCNC(=O)CCC=C.CC(C)CCc1c(C=C2Oc3ccc(Cl)cc3N2CCC(C)S(=O)(=O)O)sc2ccc(Cl)cc12.CCC(/C=C1\Oc2ccc3ccccc3c2N1CC)=C\c1oc2cc3ccccc3cc2c1CCCCS(=O)(=O)O
InChIInChI=1S/C34H33NO5S.C25H27Cl2NO4S2.C12H20N2O2/c1-3-23(20-33-35(4-2)34-27-14-8-7-11-24(27)16-17-30(34)40-33)19-31-28(15-9-10-18-41(36,37)38)29-21-25-12-5-6-13-26(25)22-32(29)39-31;1-15(2)4-7-19-20-12-17(26)6-9-23(20)33-24(19)14-25-28(11-10-16(3)34(29,30)31)21-13-18(27)5-8-22(21)32-25;1-3-5-7-11(15)13-9-10-14-12(16)8-6-4-2/h5-8,11-14,16-17,19-22H,3-4,9-10,15,18H2,1-2H3,(H,36,37,38);5-6,8-9,12-16H,4,7,10-11H2,1-3H3,(H,29,30,31);3-4H,1-2,5-10H2,(H,13,15)(H,14,16)/b23-19+,33-20-;;
InChIKeyCPYSONQDPUHWGD-ZXXGVTHJSA-N
MW1332.54 g/mol
LogP17.32
Rot. Bonds26

About 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide

4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide (PubChem CID 91259332) has the molecular formula C71H80Cl2N4O11S3 and a molecular weight of 1332.54 g/mol. Its IUPAC name is 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide.

Molecular Properties

Compound Name4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide
PubChem CID91259332
Molecular FormulaC71H80Cl2N4O11S3
Molecular Weight1332.54 g/mol
Exact Mass1330.44
IUPAC Name4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCNC(=O)CCC=C.CC(C)CCc1c(C=C2Oc3ccc(Cl)cc3N2CCC(C)S(=O)(=O)O)sc2ccc(Cl)cc12.CCC(/C=C1\Oc2ccc3ccccc3c2N1CC)=C\c1oc2cc3ccccc3cc2c1CCCCS(=O)(=O)O
InChIInChI=1S/C34H33NO5S.C25H27Cl2NO4S2.C12H20N2O2/c1-3-23(20-33-35(4-2)34-27-14-8-7-11-24(27)16-17-30(34)40-33)19-31-28(15-9-10-18-41(36,37)38)29-21-25-12-5-6-13-26(25)22-32(29)39-31;1-15(2)4-7-19-20-12-17(26)6-9-23(20)33-24(19)14-25-28(11-10-16(3)34(29,30)31)21-13-18(27)5-8-22(21)32-25;1-3-5-7-11(15)13-9-10-14-12(16)8-6-4-2/h5-8,11-14,16-17,19-22H,3-4,9-10,15,18H2,1-2H3,(H,36,37,38);5-6,8-9,12-16H,4,7,10-11H2,1-3H3,(H,29,30,31);3-4H,1-2,5-10H2,(H,13,15)(H,14,16)/b23-19+,33-20-;;
InChIKeyCPYSONQDPUHWGD-ZXXGVTHJSA-N
XLogP17.32
TPSA205.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001332.54
LogP ≤ 517.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide with MolForge

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Related Compounds

3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid
CID 59891541
3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid
CID 58792463
4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid
CID 59038661
4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide
CID 54334053
4-[5-chloro-2-[(E)-2-[(Z)-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 59870359
4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid
CID 91277117
3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 59062129
3-[2-[2-[[3-[1-oxo-1-(propylamino)hexan-2-yl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 91487251
4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine
CID 91444108
sodium 4-[2-[2-[[3-(4-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate
CID 59100656
3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 14344591
3-[5-chloro-2-[2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 73192120

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide?
The IUPAC name of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide (CID 91259332) is 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide.
What is the SMILES notation for 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide?
The canonical SMILES for 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide is C=CCCC(=O)NCCNC(=O)CCC=C.CC(C)CCc1c(C=C2Oc3ccc(Cl)cc3N2CCC(C)S(=O)(=O)O)sc2ccc(Cl)cc12.CCC(/C=C1\Oc2ccc3ccccc3c2N1CC)=C\c1oc2cc3ccccc3cc2c1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide?
The InChIKey is CPYSONQDPUHWGD-ZXXGVTHJSA-N. The full InChI is InChI=1S/C34H33NO5S.C25H27Cl2NO4S2.C12H20N2O2/c1-3-23(20-33-35(4-2)34-27-14-8-7-11-24(27)16-17-30(34)40-33)19-31-28(15-9-10-18-41(36,37)38)29-21-25-12-5-6-13-26(25)22-32(29)39-31;1-15(2)4-7-19-20-12-17(26)6-9-23(20)33-24(19)14-25-28(11-10-16(3)34(29,30)31)21-13-18(27)5-8-22(21)32-25;1-3-5-7-11(15)13-9-10-14-12(16)8-6-4-2/h5-8,11-14,16-17,19-22H,3-4,9-10,15,18H2,1-2H3,(H,36,37,38);5-6,8-9,12-16H,4,7,10-11H2,1-3H3,(H,29,30,31);3-4H,1-2,5-10H2,(H,13,15)(H,14,16)/b23-19+,33-20-;;.
What are the key properties of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide?
4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide has a molecular weight of 1332.54 g/mol, XLogP of 17.32, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide is sourced from PubChem (CID 91259332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).