N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C24H19ClN4OS3 — CID 19315983

About N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19315983) has the molecular formula C24H19ClN4OS3 and a molecular weight of 511.10 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
• PubChem CID: 19315983
• Molecular Formula: C24H19ClN4OS3
• Molecular Weight: 511.10 g/mol
• Exact Mass: 510.04
• IUPAC Name: N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
• SMILES: O=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1nc(-c2ccccc2Cl)cs1
• InChI: InChI=1S/C24H19ClN4OS3/c25-20-12-5-4-11-19(20)21-14-33-24(28-21)29-22(30)15-32-18-10-6-9-17(13-18)27-23(31)26-16-7-2-1-3-8-16/h1-14H,15H2,(H2,26,27,31)(H,28,29,30)
• InChIKey: OXRCNBCTSSZLGC-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.10
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?

The IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19315983) is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

What is the SMILES notation for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?

The canonical SMILES for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1nc(-c2ccccc2Cl)cs1.

What is the InChIKey of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?

The InChIKey is OXRCNBCTSSZLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4OS3/c25-20-12-5-4-11-19(20)21-14-33-24(28-21)29-22(30)15-32-18-10-6-9-17(13-18)27-23(31)26-16-7-2-1-3-8-16/h1-14H,15H2,(H2,26,27,31)(H,28,29,30).

What are the key properties of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 511.10 g/mol, XLogP of 7.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19315983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).