2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

C28H26N4O3S3 — CID 19316193

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 19316193) has the molecular formula C28H26N4O3S3 and a molecular weight of 562.74 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 19316193
• Molecular Formula: C28H26N4O3S3
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.12
• IUPAC Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: COc1ccccc1-c1csc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)n1
• InChI: InChI=1S/C28H26N4O3S3/c1-17(33)19-11-13-20(14-12-19)29-27(36)30-21-7-6-8-22(15-21)38-18(2)26(34)32-28-31-24(16-37-28)23-9-4-5-10-25(23)35-3/h4-16,18H,1-3H3,(H2,29,30,36)(H,31,32,34)
• InChIKey: FZKUOXPQXKLAFI-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 19316193) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1ccccc1-c1csc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)n1.

What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is FZKUOXPQXKLAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S3/c1-17(33)19-11-13-20(14-12-19)29-27(36)30-21-7-6-8-22(15-21)38-18(2)26(34)32-28-31-24(16-37-28)23-9-4-5-10-25(23)35-3/h4-16,18H,1-3H3,(H2,29,30,36)(H,31,32,34).

What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 562.74 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 19316193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).