methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate

C25H21FN4O7S — CID 91142289

About methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 91142289) has the molecular formula C25H21FN4O7S and a molecular weight of 540.53 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 91142289
• Molecular Formula: C25H21FN4O7S
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.11
• IUPAC Name: methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)[C@H](Cc2ccc(F)cc2)n2c(O)c(-c3ccc4c(c3)OCCO4)[nH]c2=O)n1
• InChI: InChI=1S/C25H21FN4O7S/c1-35-23(33)16-12-38-24(27-16)29-21(31)17(10-13-2-5-15(26)6-3-13)30-22(32)20(28-25(30)34)14-4-7-18-19(11-14)37-9-8-36-18/h2-7,11-12,17,32H,8-10H2,1H3,(H,28,34)(H,27,29,31)/t17-/m0/s1
• InChIKey: NTOFDONMYBEUFV-KRWDZBQOSA-N
• XLogP: 3.12
• TPSA: 144.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 91142289) is methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)[C@H](Cc2ccc(F)cc2)n2c(O)c(-c3ccc4c(c3)OCCO4)[nH]c2=O)n1.

What is the InChIKey of methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is NTOFDONMYBEUFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21FN4O7S/c1-35-23(33)16-12-38-24(27-16)29-21(31)17(10-13-2-5-15(26)6-3-13)30-22(32)20(28-25(30)34)14-4-7-18-19(11-14)37-9-8-36-18/h2-7,11-12,17,32H,8-10H2,1H3,(H,28,34)(H,27,29,31)/t17-/m0/s1.

What are the key properties of methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?

methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 540.53 g/mol, XLogP of 3.12, 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-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91142289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).