3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea

C29H33ClN4O3S3 — CID 67403633

About 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea

3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea (PubChem CID 67403633) has the molecular formula C29H33ClN4O3S3 and a molecular weight of 617.26 g/mol. Its IUPAC name is 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea.

Molecular Properties

• Compound Name: 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea
• PubChem CID: 67403633
• Molecular Formula: C29H33ClN4O3S3
• Molecular Weight: 617.26 g/mol
• Exact Mass: 616.14
• IUPAC Name: 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea
• SMILES: CSCCN(CCC(c1ccccc1)c1ccccc1)C(=O)NC1=N[C@](Cl)(c2ccc(NS(C)(=O)=O)cc2)CS1
• InChI: InChI=1S/C29H33ClN4O3S3/c1-38-20-19-34(18-17-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23)28(35)31-27-32-29(30,21-39-27)24-13-15-25(16-14-24)33-40(2,36)37/h3-16,26,33H,17-21H2,1-2H3,(H,31,32,35)/t29-/m0/s1
• InChIKey: POYNLNNLPKWXSL-LJAQVGFWSA-N
• XLogP: 6.15
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.26
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea?

The IUPAC name of 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea (CID 67403633) is 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea.

What is the SMILES notation for 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea?

The canonical SMILES for 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea is CSCCN(CCC(c1ccccc1)c1ccccc1)C(=O)NC1=N[C@](Cl)(c2ccc(NS(C)(=O)=O)cc2)CS1.

What is the InChIKey of 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea?

The InChIKey is POYNLNNLPKWXSL-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33ClN4O3S3/c1-38-20-19-34(18-17-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23)28(35)31-27-32-29(30,21-39-27)24-13-15-25(16-14-24)33-40(2,36)37/h3-16,26,33H,17-21H2,1-2H3,(H,31,32,35)/t29-/m0/s1.

What are the key properties of 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea?

3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea has a molecular weight of 617.26 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea is sourced from PubChem (CID 67403633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).