(2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

C23H25N5O3S3 — CID 25399273

About (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

(2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 25399273) has the molecular formula C23H25N5O3S3 and a molecular weight of 515.69 g/mol. Its IUPAC name is (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
• PubChem CID: 25399273
• Molecular Formula: C23H25N5O3S3
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.11
• IUPAC Name: (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
• SMILES: CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nc4cc(S(N)(=O)=O)ccc4n3CC)n2)cc1
• InChI: InChI=1S/C23H25N5O3S3/c1-4-15-6-8-16(9-7-15)19-13-32-22(25-19)27-21(29)14(3)33-23-26-18-12-17(34(24,30)31)10-11-20(18)28(23)5-2/h6-14H,4-5H2,1-3H3,(H2,24,30,31)(H,25,27,29)/t14-/m0/s1
• InChIKey: JESPPOPOXUTFAK-AWEZNQCLSA-N
• XLogP: 4.51
• TPSA: 119.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?

The IUPAC name of (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (CID 25399273) is (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.

What is the SMILES notation for (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?

The canonical SMILES for (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nc4cc(S(N)(=O)=O)ccc4n3CC)n2)cc1.

What is the InChIKey of (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?

The InChIKey is JESPPOPOXUTFAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25N5O3S3/c1-4-15-6-8-16(9-7-15)19-13-32-22(25-19)27-21(29)14(3)33-23-26-18-12-17(34(24,30)31)10-11-20(18)28(23)5-2/h6-14H,4-5H2,1-3H3,(H2,24,30,31)(H,25,27,29)/t14-/m0/s1.

What are the key properties of (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?

(2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 515.69 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 25399273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).