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

C23H20N4O7S2 — CID 91557570

About methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-thiophen-3-ylpropanoyl]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-thiophen-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 91557570) has the molecular formula C23H20N4O7S2 and a molecular weight of 528.57 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-thiophen-3-ylpropanoyl]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-thiophen-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 91557570
• Molecular Formula: C23H20N4O7S2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.08
• IUPAC Name: methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-thiophen-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)[C@H](Cc2ccsc2)n2c(O)c(-c3ccc4c(c3)OCCO4)[nH]c2=O)n1
• InChI: InChI=1S/C23H20N4O7S2/c1-32-21(30)14-11-36-22(24-14)26-19(28)15(8-12-4-7-35-10-12)27-20(29)18(25-23(27)31)13-2-3-16-17(9-13)34-6-5-33-16/h2-4,7,9-11,15,29H,5-6,8H2,1H3,(H,25,31)(H,24,26,28)/t15-/m0/s1
• InChIKey: OWLPOWBUWSNPJX-HNNXBMFYSA-N
• XLogP: 3.05
• TPSA: 144.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-thiophen-3-ylpropanoyl]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-thiophen-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate (CID 91557570) is methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-thiophen-3-ylpropanoyl]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-thiophen-3-ylpropanoyl]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-thiophen-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)[C@H](Cc2ccsc2)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-thiophen-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is OWLPOWBUWSNPJX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20N4O7S2/c1-32-21(30)14-11-36-22(24-14)26-19(28)15(8-12-4-7-35-10-12)27-20(29)18(25-23(27)31)13-2-3-16-17(9-13)34-6-5-33-16/h2-4,7,9-11,15,29H,5-6,8H2,1H3,(H,25,31)(H,24,26,28)/t15-/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-thiophen-3-ylpropanoyl]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-thiophen-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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-thiophen-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91557570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).