(Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium

C27H23Cl2N4O5S+ — CID 142255094

About (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium

(Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium (PubChem CID 142255094) has the molecular formula C27H23Cl2N4O5S+ and a molecular weight of 586.48 g/mol. Its IUPAC name is (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium.

Molecular Properties

• Compound Name: (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium
• PubChem CID: 142255094
• Molecular Formula: C27H23Cl2N4O5S+
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.08
• IUPAC Name: (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium
• SMILES: COC(=O)c1cc(N/C(S)=[NH+]/C2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)cc(C(=O)OC)c1
• InChI: InChI=1S/C27H22Cl2N4O5S/c1-33-21-9-8-16(28)13-19(21)22(18-6-4-5-7-20(18)29)31-23(24(33)34)32-27(39)30-17-11-14(25(35)37-2)10-15(12-17)26(36)38-3/h4-13,23H,1-3H3,(H2,30,32,39)/p+1
• InChIKey: NIXVMIXBLVEGSH-UHFFFAOYSA-O
• XLogP: 3.18
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium?

The IUPAC name of (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium (CID 142255094) is (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium.

What is the SMILES notation for (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium?

The canonical SMILES for (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium is COC(=O)c1cc(N/C(S)=[NH+]/C2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)cc(C(=O)OC)c1.

What is the InChIKey of (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium?

The InChIKey is NIXVMIXBLVEGSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22Cl2N4O5S/c1-33-21-9-8-16(28)13-19(21)22(18-6-4-5-7-20(18)29)31-23(24(33)34)32-27(39)30-17-11-14(25(35)37-2)10-15(12-17)26(36)38-3/h4-13,23H,1-3H3,(H2,30,32,39)/p+1.

What are the key properties of (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium?

(Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium has a molecular weight of 586.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium is sourced from PubChem (CID 142255094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).