1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea

C26H23N5O3S2 — CID 118950694

About 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea

1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea (PubChem CID 118950694) has the molecular formula C26H23N5O3S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
• PubChem CID: 118950694
• Molecular Formula: C26H23N5O3S2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.12
• IUPAC Name: 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
• SMILES: Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2scnc2c1
• InChI: InChI=1S/C26H23N5O3S2/c1-18-7-5-6-10-24(18)36(33,34)30-26(32)29-22(15-19-8-3-2-4-9-19)25-27-13-14-31(25)20-11-12-23-21(16-20)28-17-35-23/h2-14,16-17,22H,15H2,1H3,(H2,29,30,32)/t22-/m0/s1
• InChIKey: KOFHOPYYOGZMKX-QFIPXVFZSA-N
• XLogP: 4.76
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?

The IUPAC name of 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea (CID 118950694) is 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea.

What is the SMILES notation for 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?

The canonical SMILES for 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2scnc2c1.

What is the InChIKey of 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?

The InChIKey is KOFHOPYYOGZMKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23N5O3S2/c1-18-7-5-6-10-24(18)36(33,34)30-26(32)29-22(15-19-8-3-2-4-9-19)25-27-13-14-31(25)20-11-12-23-21(16-20)28-17-35-23/h2-14,16-17,22H,15H2,1H3,(H2,29,30,32)/t22-/m0/s1.

What are the key properties of 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?

1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea has a molecular weight of 517.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea is sourced from PubChem (CID 118950694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).