methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate

C24H18Cl2N2O3S — CID 56837410

About methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate

methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate (PubChem CID 56837410) has the molecular formula C24H18Cl2N2O3S and a molecular weight of 485.39 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
• PubChem CID: 56837410
• Molecular Formula: C24H18Cl2N2O3S
• Molecular Weight: 485.39 g/mol
• Exact Mass: 484.04
• IUPAC Name: methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
• SMILES: COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccccc2NC(=S)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H18Cl2N2O3S/c1-31-24(30)21(15-8-12-17(26)13-9-15)28-20(14-6-10-16(25)11-7-14)22(32)27-19-5-3-2-4-18(19)23(28)29/h2-13,20-21H,1H3,(H,27,32)
• InChIKey: DBEMXVDFKZCJLW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.39
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?

The IUPAC name of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate (CID 56837410) is methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate.

What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?

The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccccc2NC(=S)C1c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?

The InChIKey is DBEMXVDFKZCJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3S/c1-31-24(30)21(15-8-12-17(26)13-9-15)28-20(14-6-10-16(25)11-7-14)22(32)27-19-5-3-2-4-18(19)23(28)29/h2-13,20-21H,1H3,(H,27,32).

What are the key properties of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?

methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 485.39 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 56837410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).