[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

C25H24N4O4S — CID 23972061

About [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23972061) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
• PubChem CID: 23972061
• Molecular Formula: C25H24N4O4S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.15
• IUPAC Name: [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
• SMILES: COc1ccc(-c2csc(NC(=O)C(C)OC(=O)c3ccc(-c4nc(C)c(C)[nH]4)cc3)n2)cc1
• InChI: InChI=1S/C25H24N4O4S/c1-14-15(2)27-22(26-14)18-5-7-19(8-6-18)24(31)33-16(3)23(30)29-25-28-21(13-34-25)17-9-11-20(32-4)12-10-17/h5-13,16H,1-4H3,(H,26,27)(H,28,29,30)
• InChIKey: ZYZRDVVSPWFCLM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The IUPAC name of [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23972061) is [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

What is the SMILES notation for [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The canonical SMILES for [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is COc1ccc(-c2csc(NC(=O)C(C)OC(=O)c3ccc(-c4nc(C)c(C)[nH]4)cc3)n2)cc1.

What is the InChIKey of [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The InChIKey is ZYZRDVVSPWFCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-14-15(2)27-22(26-14)18-5-7-19(8-6-18)24(31)33-16(3)23(30)29-25-28-21(13-34-25)17-9-11-20(32-4)12-10-17/h5-13,16H,1-4H3,(H,26,27)(H,28,29,30).

What are the key properties of [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 476.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23972061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).