methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate

C24H23ClN6O4S — CID 86656988

About methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 86656988) has the molecular formula C24H23ClN6O4S and a molecular weight of 527.01 g/mol. Its IUPAC name is methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate
• PubChem CID: 86656988
• Molecular Formula: C24H23ClN6O4S
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.12
• IUPAC Name: methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2C
• InChI: InChI=1S/C24H23ClN6O4S/c1-30-17-8-5-13(21(33)26-12-20(32)31-9-3-4-18(31)22(34)35-2)10-16(17)27-23(30)29-24-28-15-7-6-14(25)11-19(15)36-24/h5-8,10-11,18H,3-4,9,12H2,1-2H3,(H,26,33)(H,27,28,29)/t18-/m0/s1
• InChIKey: DBNXVVSLWWVXHN-SFHVURJKSA-N
• XLogP: 3.47
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 86656988) is methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2C.

What is the InChIKey of methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate?

The InChIKey is DBNXVVSLWWVXHN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23ClN6O4S/c1-30-17-8-5-13(21(33)26-12-20(32)31-9-3-4-18(31)22(34)35-2)10-16(17)27-23(30)29-24-28-15-7-6-14(25)11-19(15)36-24/h5-8,10-11,18H,3-4,9,12H2,1-2H3,(H,26,33)(H,27,28,29)/t18-/m0/s1.

What are the key properties of methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 527.01 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86656988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).