1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea

C23H19ClN4O3S3 — CID 10720992

About 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea

1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea (PubChem CID 10720992) has the molecular formula C23H19ClN4O3S3 and a molecular weight of 531.08 g/mol. Its IUPAC name is 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea
• PubChem CID: 10720992
• Molecular Formula: C23H19ClN4O3S3
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.03
• IUPAC Name: 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea
• SMILES: COc1ccc(NC(=S)Nc2nc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cs2)cc1
• InChI: InChI=1S/C23H19ClN4O3S3/c1-31-17-10-8-16(9-11-17)25-22(32)27-23-26-21(14-33-23)19-4-2-3-5-20(19)28-34(29,30)18-12-6-15(24)7-13-18/h2-14,28H,1H3,(H2,25,26,27,32)
• InChIKey: ZNICVKQEWWUKJG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea?

The IUPAC name of 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea (CID 10720992) is 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea.

What is the SMILES notation for 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea?

The canonical SMILES for 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2nc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cs2)cc1.

What is the InChIKey of 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea?

The InChIKey is ZNICVKQEWWUKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S3/c1-31-17-10-8-16(9-11-17)25-22(32)27-23-26-21(14-33-23)19-4-2-3-5-20(19)28-34(29,30)18-12-6-15(24)7-13-18/h2-14,28H,1H3,(H2,25,26,27,32).

What are the key properties of 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea?

1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 531.08 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 10720992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).