1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone

C24H26ClN5O2S — CID 58397836

About 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone (PubChem CID 58397836) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone
• PubChem CID: 58397836
• Molecular Formula: C24H26ClN5O2S
• Molecular Weight: 484.03 g/mol
• Exact Mass: 483.15
• IUPAC Name: 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone
• SMILES: C[C@@H](O)CN1CC[C@@H](CC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)C1
• InChI: InChI=1S/C24H26ClN5O2S/c1-14(31)12-30-8-7-15(13-30)9-21(32)16-3-6-20-19(10-16)26-23(29(20)2)28-24-27-18-5-4-17(25)11-22(18)33-24/h3-6,10-11,14-15,31H,7-9,12-13H2,1-2H3,(H,26,27,28)/t14-,15+/m1/s1
• InChIKey: MEJRGJNXQZJTDU-CABCVRRESA-N
• XLogP: 4.86
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.03
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone?

The IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone (CID 58397836) is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone.

What is the SMILES notation for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone?

The canonical SMILES for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone is C[C@@H](O)CN1CC[C@@H](CC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)C1.

What is the InChIKey of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone?

The InChIKey is MEJRGJNXQZJTDU-CABCVRRESA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-14(31)12-30-8-7-15(13-30)9-21(32)16-3-6-20-19(10-16)26-23(29(20)2)28-24-27-18-5-4-17(25)11-22(18)33-24/h3-6,10-11,14-15,31H,7-9,12-13H2,1-2H3,(H,26,27,28)/t14-,15+/m1/s1.

What are the key properties of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone?

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone has a molecular weight of 484.03 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 58397836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).