[(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid

C145H143Cl5N6O40S7 — CID 172944981

About [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid

[(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid (PubChem CID 172944981) has the molecular formula C145H143Cl5N6O40S7 and a molecular weight of 3011.47 g/mol. Its IUPAC name is [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid.

Molecular Properties

• Compound Name: [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid
• PubChem CID: 172944981
• Molecular Formula: C145H143Cl5N6O40S7
• Molecular Weight: 3011.47 g/mol
• Exact Mass: 3006.58
• IUPAC Name: [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid
• SMILES: C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCC(=O)O.C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)CC)COC(=O)CCC(=O)O)(COC(=O)C=C)COC(=O)C=C.CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)cc2)cc1.CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccccc2)cc1.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)cc2c2cc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21
• InChI: InChI=1S/C38H33Cl2N3O6S2.C36H30Cl2N2O6S3.C29H38O15.C24H20ClNO3S2.C18H22O10/c1-4-43-35-15-5-25(37(46)33(41-48-23(2)44)17-19-50-29-11-7-27(39)8-12-29)21-31(35)32-22-26(6-16-36(32)43)38(47)34(42-49-24(3)45)18-20-51-30-13-9-28(40)10-14-30;1-23(41)45-39-33(19-21-47-29-15-7-27(37)8-16-29)35(43)25-3-11-31(12-4-25)49-32-13-5-26(6-14-32)36(44)34(40-46-24(2)42)20-22-48-30-17-9-28(38)10-18-30;1-6-22(32)39-15-28(16-40-23(33)7-2,17-41-24(34)8-3)13-38-14-29(18-42-25(35)9-4,19-43-26(36)10-5)20-44-27(37)12-11-21(30)31;1-17(27)29-26-23(15-16-30-20-13-9-19(25)10-14-20)24(28)18-7-11-22(12-8-18)31-21-5-3-2-4-6-21;1-4-14(21)25-9-18(10-26-15(22)5-2,11-27-16(23)6-3)12-28-17(24)8-7-13(19)20/h5-16,21-22H,4,17-20H2,1-3H3;3-18H,19-22H2,1-2H3;6-9H,1-4,10-20H2,5H3,(H,30,31);2-14H,15-16H2,1H3;4-6H,1-3,7-12H2,(H,19,20)/b41-33+,42-34+;39-33+,40-34+;;26-23+
• InChIKey: GUWKHYLHBWVIBK-VNVSDGDPSA-N
• XLogP: 28.00
• TPSA: 630.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 51
• Rotatable Bonds: 78
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3011.47
LogP ≤ 5	28.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid?

The IUPAC name of [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid (CID 172944981) is [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid.

What is the SMILES notation for [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid?

The canonical SMILES for [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCC(=O)O.C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)CC)COC(=O)CCC(=O)O)(COC(=O)C=C)COC(=O)C=C.CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)cc2)cc1.CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccccc2)cc1.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)cc2c2cc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21.

What is the InChIKey of [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid?

The InChIKey is GUWKHYLHBWVIBK-VNVSDGDPSA-N. The full InChI is InChI=1S/C38H33Cl2N3O6S2.C36H30Cl2N2O6S3.C29H38O15.C24H20ClNO3S2.C18H22O10/c1-4-43-35-15-5-25(37(46)33(41-48-23(2)44)17-19-50-29-11-7-27(39)8-12-29)21-31(35)32-22-26(6-16-36(32)43)38(47)34(42-49-24(3)45)18-20-51-30-13-9-28(40)10-14-30;1-23(41)45-39-33(19-21-47-29-15-7-27(37)8-16-29)35(43)25-3-11-31(12-4-25)49-32-13-5-26(6-14-32)36(44)34(40-46-24(2)42)20-22-48-30-17-9-28(38)10-18-30;1-6-22(32)39-15-28(16-40-23(33)7-2,17-41-24(34)8-3)13-38-14-29(18-42-25(35)9-4,19-43-26(36)10-5)20-44-27(37)12-11-21(30)31;1-17(27)29-26-23(15-16-30-20-13-9-19(25)10-14-20)24(28)18-7-11-22(12-8-18)31-21-5-3-2-4-6-21;1-4-14(21)25-9-18(10-26-15(22)5-2,11-27-16(23)6-3)12-28-17(24)8-7-13(19)20/h5-16,21-22H,4,17-20H2,1-3H3;3-18H,19-22H2,1-2H3;6-9H,1-4,10-20H2,5H3,(H,30,31);2-14H,15-16H2,1H3;4-6H,1-3,7-12H2,(H,19,20)/b41-33+,42-34+;39-33+,40-34+;;26-23+;.

What are the key properties of [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid?

[(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid has a molecular weight of 3011.47 g/mol, XLogP of 28.00, 78 rotatable bonds, 2 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]phenyl]sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate;4-oxo-4-[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propoxy]butanoic acid;4-oxo-4-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]butanoic acid is sourced from PubChem (CID 172944981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).