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

C25H25N5O5S — CID 90911696

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

methyl 2-[[(2S)-2-[5-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 90911696) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[5-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[5-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 90911696
• Molecular Formula: C25H25N5O5S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: methyl 2-[[(2S)-2-[5-[4-(dimethylamino)phenyl]-4-hydroxy-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(-c3ccc(N(C)C)cc3)[nH]c2=O)n1
• InChI: InChI=1S/C25H25N5O5S/c1-29(2)17-11-9-16(10-12-17)20-22(32)30(25(34)27-20)19(13-15-7-5-4-6-8-15)21(31)28-24-26-18(14-36-24)23(33)35-3/h4-12,14,19,32H,13H2,1-3H3,(H,27,34)(H,26,28,31)/t19-/m0/s1
• InChIKey: CEXVAJOKLPIWDU-IBGZPJMESA-N
• XLogP: 3.28
• TPSA: 129.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(2S)-2-[5-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate (CID 90911696) is methyl 2-[[(2S)-2-[5-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for methyl 2-[[(2S)-2-[5-[4-(dimethylamino)phenyl]-4-hydroxy-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(-c3ccc(N(C)C)cc3)[nH]c2=O)n1.

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

The InChIKey is CEXVAJOKLPIWDU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-29(2)17-11-9-16(10-12-17)20-22(32)30(25(34)27-20)19(13-15-7-5-4-6-8-15)21(31)28-24-26-18(14-36-24)23(33)35-3/h4-12,14,19,32H,13H2,1-3H3,(H,27,34)(H,26,28,31)/t19-/m0/s1.

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

methyl 2-[[(2S)-2-[5-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[5-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90911696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).