(3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one

C30H26Cl2N2O2S — CID 135598346

About (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one

(3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135598346) has the molecular formula C30H26Cl2N2O2S and a molecular weight of 549.52 g/mol. Its IUPAC name is (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135598346
• Molecular Formula: C30H26Cl2N2O2S
• Molecular Weight: 549.52 g/mol
• Exact Mass: 548.11
• IUPAC Name: (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(Cl)cc2)/C(c2ccc(SC)cc2)C2=C(CCCC2=O)N/1c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C30H26Cl2N2O2S/c1-17-6-13-21(16-23(17)32)34-24-4-3-5-25(35)27(24)26(18-9-14-22(37-2)15-10-18)28(30(34)33)29(36)19-7-11-20(31)12-8-19/h6-16,26,33,36H,3-5H2,1-2H3/b29-28+,33-30-
• InChIKey: WOTYXWPVUODLDA-ITZMRVJLSA-N
• XLogP: 8.58
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one (CID 135598346) is (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one.

What is the SMILES notation for (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The canonical SMILES for (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(Cl)cc2)/C(c2ccc(SC)cc2)C2=C(CCCC2=O)N/1c1ccc(C)c(Cl)c1.

What is the InChIKey of (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The InChIKey is WOTYXWPVUODLDA-ITZMRVJLSA-N. The full InChI is InChI=1S/C30H26Cl2N2O2S/c1-17-6-13-21(16-23(17)32)34-24-4-3-5-25(35)27(24)26(18-9-14-22(37-2)15-10-18)28(30(34)33)29(36)19-7-11-20(31)12-8-19/h6-16,26,33,36H,3-5H2,1-2H3/b29-28+,33-30-.

What are the key properties of (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one?

(3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 549.52 g/mol, XLogP of 8.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-(3-chloro-4-methylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-imino-4-(4-methylsulfanylphenyl)-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135598346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).