[(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate

C181H138N14O37S6 — CID 172917875

About [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate

[(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate (PubChem CID 172917875) has the molecular formula C181H138N14O37S6 and a molecular weight of 3293.56 g/mol. Its IUPAC name is [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
• PubChem CID: 172917875
• Molecular Formula: C181H138N14O37S6
• Molecular Weight: 3293.56 g/mol
• Exact Mass: 3290.77
• IUPAC Name: [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccc4ccccc4c3)cc2)cc1)c1ccc([N+](=O)[O-])cc1C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C)cc2)cc1)c1ccc([N+](=O)[O-])cc1C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cc([N+](=O)[O-])ccc1C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1S/C36H26N2O6S.C34H29N3O7S.C34H24N2O6S.C31H24N2O6S.C23H17N3O7S.C23H18N2O5S/c1-23-22-30(38(42)43)16-21-33(23)34(37-44-24(2)39)36(41)29-14-19-32(20-15-29)45-31-17-12-28(13-18-31)35(40)27-10-8-26(9-11-27)25-6-4-3-5-7-25;1-22-21-28(37(41)42)11-16-31(22)32(35-44-23(2)38)34(40)26-7-14-30(15-8-26)45-29-12-5-25(6-13-29)33(39)24-3-9-27(10-4-24)36-17-19-43-20-18-36;1-21-19-28(36(40)41)13-18-31(21)32(35-42-22(2)37)34(39)25-11-16-30(17-12-25)43-29-14-9-24(10-15-29)33(38)27-8-7-23-5-3-4-6-26(23)20-27;1-19-6-4-5-7-28(19)30(35)22-8-13-25(14-9-22)40-26-15-10-23(11-16-26)31(36)29(32-39-21(3)34)27-17-12-24(33(37)38)18-20(27)2;1-14-3-6-18(26(31)32)13-21(14)22(24-33-15(2)27)23(28)16-4-9-19(10-5-16)34-20-11-7-17(8-12-20)25(29)30;1-15-8-11-18(25(28)29)14-21(15)22(24-30-16(2)26)23(27)17-9-12-20(13-10-17)31-19-6-4-3-5-7-19/h3-22H,1-2H3;3-16,21H,17-20H2,1-2H3;3-20H,1-2H3;4-18H,1-3H3;3-13H,1-2H3;3-14H,1-2H3/b37-34-;2*35-32-;32-29-;2*24-22-
• InChIKey: CJDVMBJUUFTROY-XTEHDFOFSA-N
• XLogP: 39.02
• TPSA: 717.11 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 53
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3293.56
LogP ≤ 5	39.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate?

The IUPAC name of [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate (CID 172917875) is [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate.

What is the SMILES notation for [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate?

The canonical SMILES for [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate is CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccc4ccccc4c3)cc2)cc1)c1ccc([N+](=O)[O-])cc1C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C)cc2)cc1)c1ccc([N+](=O)[O-])cc1C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cc([N+](=O)[O-])ccc1C.CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1C.

What is the InChIKey of [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate?

The InChIKey is CJDVMBJUUFTROY-XTEHDFOFSA-N. The full InChI is InChI=1S/C36H26N2O6S.C34H29N3O7S.C34H24N2O6S.C31H24N2O6S.C23H17N3O7S.C23H18N2O5S/c1-23-22-30(38(42)43)16-21-33(23)34(37-44-24(2)39)36(41)29-14-19-32(20-15-29)45-31-17-12-28(13-18-31)35(40)27-10-8-26(9-11-27)25-6-4-3-5-7-25;1-22-21-28(37(41)42)11-16-31(22)32(35-44-23(2)38)34(40)26-7-14-30(15-8-26)45-29-12-5-25(6-13-29)33(39)24-3-9-27(10-4-24)36-17-19-43-20-18-36;1-21-19-28(36(40)41)13-18-31(21)32(35-42-22(2)37)34(39)25-11-16-30(17-12-25)43-29-14-9-24(10-15-29)33(38)27-8-7-23-5-3-4-6-26(23)20-27;1-19-6-4-5-7-28(19)30(35)22-8-13-25(14-9-22)40-26-15-10-23(11-16-26)31(36)29(32-39-21(3)34)27-17-12-24(33(37)38)18-20(27)2;1-14-3-6-18(26(31)32)13-21(14)22(24-33-15(2)27)23(28)16-4-9-19(10-5-16)34-20-11-7-17(8-12-20)25(29)30;1-15-8-11-18(25(28)29)14-21(15)22(24-30-16(2)26)23(27)17-9-12-20(13-10-17)31-19-6-4-3-5-7-19/h3-22H,1-2H3;3-16,21H,17-20H2,1-2H3;3-20H,1-2H3;4-18H,1-3H3;3-13H,1-2H3;3-14H,1-2H3/b37-34-;2*35-32-;32-29-;2*24-22-.

What are the key properties of [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate?

[(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate has a molecular weight of 3293.56 g/mol, XLogP of 39.02, 53 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate is sourced from PubChem (CID 172917875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).