methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate

C25H22N6O5S — CID 91459874

About methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 91459874) has the molecular formula C25H22N6O5S and a molecular weight of 518.56 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 91459874
• Molecular Formula: C25H22N6O5S
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.14
• IUPAC Name: methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)[C@H](Cc2ccccc2)n2c(O)c(-c3ccc4c(c3)ncn4C)[nH]c2=O)n1
• InChI: InChI=1S/C25H22N6O5S/c1-30-13-26-16-11-15(8-9-18(16)30)20-22(33)31(25(35)28-20)19(10-14-6-4-3-5-7-14)21(32)29-24-27-17(12-37-24)23(34)36-2/h3-9,11-13,19,33H,10H2,1-2H3,(H,28,35)(H,27,29,32)/t19-/m0/s1
• InChIKey: WXGNZHQODWTCFN-IBGZPJMESA-N
• XLogP: 3.10
• TPSA: 144.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate (CID 91459874) is methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)[C@H](Cc2ccccc2)n2c(O)c(-c3ccc4c(c3)ncn4C)[nH]c2=O)n1.

What is the InChIKey of methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is WXGNZHQODWTCFN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22N6O5S/c1-30-13-26-16-11-15(8-9-18(16)30)20-22(33)31(25(35)28-20)19(10-14-6-4-3-5-7-14)21(32)29-24-27-17(12-37-24)23(34)36-2/h3-9,11-13,19,33H,10H2,1-2H3,(H,28,35)(H,27,29,32)/t19-/m0/s1.

What are the key properties of methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 518.56 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[4-hydroxy-5-(1-methylbenzimidazol-5-yl)-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91459874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).