[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C20H17N3O5S3 — CID 42307025

About [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 42307025) has the molecular formula C20H17N3O5S3 and a molecular weight of 475.57 g/mol. Its IUPAC name is [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

• Compound Name: [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
• PubChem CID: 42307025
• Molecular Formula: C20H17N3O5S3
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.03
• IUPAC Name: [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
• SMILES: CSc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nc(C)cs2)cc1
• InChI: InChI=1S/C20H17N3O5S3/c1-12-11-30-20(21-12)31-17-8-5-14(23(26)27)9-16(17)19(25)28-10-18(24)22-13-3-6-15(29-2)7-4-13/h3-9,11H,10H2,1-2H3,(H,22,24)
• InChIKey: PHVPIWMFAIAJCM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 111.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 42307025) is [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

What is the SMILES notation for [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The canonical SMILES for [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is CSc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nc(C)cs2)cc1.

What is the InChIKey of [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The InChIKey is PHVPIWMFAIAJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S3/c1-12-11-30-20(21-12)31-17-8-5-14(23(26)27)9-16(17)19(25)28-10-18(24)22-13-3-6-15(29-2)7-4-13/h3-9,11H,10H2,1-2H3,(H,22,24).

What are the key properties of [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 475.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 42307025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).