[(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate

C30H24N2O6S — CID 163952972

About [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate

[(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate (PubChem CID 163952972) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate
• PubChem CID: 163952972
• Molecular Formula: C30H24N2O6S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.14
• IUPAC Name: [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\C(=O)C1=CC=C(Sc2ccc(C(=O)c3ccccc3)cc2)CC1)c1cccc([N+](=O)[O-])c1C
• InChI: InChI=1S/C30H24N2O6S/c1-19-26(9-6-10-27(19)32(36)37)28(31-38-20(2)33)30(35)23-13-17-25(18-14-23)39-24-15-11-22(12-16-24)29(34)21-7-4-3-5-8-21/h3-13,15-17H,14,18H2,1-2H3/b31-28-
• InChIKey: SAXWXZAQJARXEO-PNOGMODKSA-N
• XLogP: 6.37
• TPSA: 115.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate?

The IUPAC name of [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate (CID 163952972) is [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate.

What is the SMILES notation for [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate?

The canonical SMILES for [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate is CC(=O)O/N=C(\C(=O)C1=CC=C(Sc2ccc(C(=O)c3ccccc3)cc2)CC1)c1cccc([N+](=O)[O-])c1C.

What is the InChIKey of [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate?

The InChIKey is SAXWXZAQJARXEO-PNOGMODKSA-N. The full InChI is InChI=1S/C30H24N2O6S/c1-19-26(9-6-10-27(19)32(36)37)28(31-38-20(2)33)30(35)23-13-17-25(18-14-23)39-24-15-11-22(12-16-24)29(34)21-7-4-3-5-8-21/h3-13,15-17H,14,18H2,1-2H3/b31-28-.

What are the key properties of [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate?

[(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate has a molecular weight of 540.60 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2-[4-(4-benzoylphenyl)sulfanylcyclohexa-1,3-dien-1-yl]-1-(2-methyl-3-nitrophenyl)-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 163952972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).