[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

C28H24N4O4S — CID 23999949

About [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 23999949) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
• PubChem CID: 23999949
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
• SMILES: CCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
• InChI: InChI=1S/C28H24N4O4S/c1-3-24(26(33)32-28-31-23(16-37-28)17-12-14-18(35-2)15-13-17)36-27(34)20-9-5-4-8-19(20)25-29-21-10-6-7-11-22(21)30-25/h4-16,24H,3H2,1-2H3,(H,29,30)(H,31,32,33)
• InChIKey: XTMOZOFZNXASAX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.94
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-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?

The IUPAC name of [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (CID 23999949) is [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

What is the SMILES notation for [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?

The canonical SMILES for [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1.

What is the InChIKey of [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?

The InChIKey is XTMOZOFZNXASAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-3-24(26(33)32-28-31-23(16-37-28)17-12-14-18(35-2)15-13-17)36-27(34)20-9-5-4-8-19(20)25-29-21-10-6-7-11-22(21)30-25/h4-16,24H,3H2,1-2H3,(H,29,30)(H,31,32,33).

What are the key properties of [1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?

[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate has a molecular weight of 512.59 g/mol, XLogP of 5.94, 8 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-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 23999949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).