6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C25H24N4O2S3 — CID 58628117

About 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 58628117) has the molecular formula C25H24N4O2S3 and a molecular weight of 508.69 g/mol. Its IUPAC name is 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
• PubChem CID: 58628117
• Molecular Formula: C25H24N4O2S3
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.11
• IUPAC Name: 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
• SMILES: CS(=O)(=O)c1ccc2nc(NCCc3ccc(NC4=N[C@@H](c5ccccc5)CS4)cc3)sc2c1
• InChI: InChI=1S/C25H24N4O2S3/c1-34(30,31)20-11-12-21-23(15-20)33-24(28-21)26-14-13-17-7-9-19(10-8-17)27-25-29-22(16-32-25)18-5-3-2-4-6-18/h2-12,15,22H,13-14,16H2,1H3,(H,26,28)(H,27,29)/t22-/m1/s1
• InChIKey: FMDZZGZHJYTOJR-JOCHJYFZSA-N
• XLogP: 5.61
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The IUPAC name of 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 58628117) is 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is CS(=O)(=O)c1ccc2nc(NCCc3ccc(NC4=N[C@@H](c5ccccc5)CS4)cc3)sc2c1.

What is the InChIKey of 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The InChIKey is FMDZZGZHJYTOJR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N4O2S3/c1-34(30,31)20-11-12-21-23(15-20)33-24(28-21)26-14-13-17-7-9-19(10-8-17)27-25-29-22(16-32-25)18-5-3-2-4-6-18/h2-12,15,22H,13-14,16H2,1H3,(H,26,28)(H,27,29)/t22-/m1/s1.

What are the key properties of 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 508.69 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58628117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).