[(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate

C101H79N7O19S3 — CID 172921617

About [(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate

[(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate (PubChem CID 172921617) has the molecular formula C101H79N7O19S3 and a molecular weight of 1790.97 g/mol. Its IUPAC name is [(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate
• PubChem CID: 172921617
• Molecular Formula: C101H79N7O19S3
• Molecular Weight: 1790.97 g/mol
• Exact Mass: 1789.46
• IUPAC Name: [(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]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)c3ccccc3C)cc2)cc1)c1ccc([N+](=O)[O-])cc1C
• InChI: InChI=1S/C36H26N2O6S.C34H29N3O7S.C31H24N2O6S/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;1-19-6-4-5-7-28(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/h3-22H,1-2H3;3-16,21H,17-20H2,1-2H3;4-18H,1-3H3/b37-34+;35-32+;32-29+
• InChIKey: UHDHWSRBQZKXLV-MCPPCWBESA-N
• XLogP: 21.12
• TPSA: 360.29 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.97
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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 [(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate?

The IUPAC name of [(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate (CID 172921617) is [(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate.

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

The canonical SMILES for [(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]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)c3ccccc3C)cc2)cc1)c1ccc([N+](=O)[O-])cc1C.

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

The InChIKey is UHDHWSRBQZKXLV-MCPPCWBESA-N. The full InChI is InChI=1S/C36H26N2O6S.C34H29N3O7S.C31H24N2O6S/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;1-19-6-4-5-7-28(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/h3-22H,1-2H3;3-16,21H,17-20H2,1-2H3;4-18H,1-3H3/b37-34+;35-32+;32-29+.

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

[(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate has a molecular weight of 1790.97 g/mol, XLogP of 21.12, 29 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate is sourced from PubChem (CID 172921617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).