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

C27H27N5O7S — CID 91053990

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

methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-2-oxo-1H-imidazol-3-yl]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 91053990) has the molecular formula C27H27N5O7S and a molecular weight of 565.61 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-2-oxo-1H-imidazol-3-yl]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-2-oxo-1H-imidazol-3-yl]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 91053990
• Molecular Formula: C27H27N5O7S
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.16
• IUPAC Name: methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-2-oxo-1H-imidazol-3-yl]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)C(Cc2ccc(N(C)C)cc2)n2c(-c3ccc4c(c3)OCCO4)c(O)[nH]c2=O)n1
• InChI: InChI=1S/C27H27N5O7S/c1-31(2)17-7-4-15(5-8-17)12-19(23(33)29-26-28-18(14-40-26)25(35)37-3)32-22(24(34)30-27(32)36)16-6-9-20-21(13-16)39-11-10-38-20/h4-9,13-14,19,34H,10-12H2,1-3H3,(H,30,36)(H,28,29,33)
• InChIKey: ZEUGMFUGKWBWEO-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 148.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-2-oxo-1H-imidazol-3-yl]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 91053990) is methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-2-oxo-1H-imidazol-3-yl]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate.

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

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

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

The InChIKey is ZEUGMFUGKWBWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O7S/c1-31(2)17-7-4-15(5-8-17)12-19(23(33)29-26-28-18(14-40-26)25(35)37-3)32-22(24(34)30-27(32)36)16-6-9-20-21(13-16)39-11-10-38-20/h4-9,13-14,19,34H,10-12H2,1-3H3,(H,30,36)(H,28,29,33).

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

methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-2-oxo-1H-imidazol-3-yl]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 565.61 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-2-oxo-1H-imidazol-3-yl]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91053990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).