[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate

C27H22N4O4S — CID 23972042

About [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate

[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23972042) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
• PubChem CID: 23972042
• Molecular Formula: C27H22N4O4S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.14
• IUPAC Name: [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
• SMILES: COc1cccc(-c2csc(NC(=O)C(C)OC(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)n2)c1
• InChI: InChI=1S/C27H22N4O4S/c1-16(25(32)31-27-30-23(15-36-27)18-9-6-10-20(13-18)34-2)35-26(33)19-11-12-21-22(14-19)29-24(28-21)17-7-4-3-5-8-17/h3-16H,1-2H3,(H,28,29)(H,30,31,32)
• InChIKey: FWBCIFVFJFQVPN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (CID 23972042) is [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.

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

The canonical SMILES for [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is COc1cccc(-c2csc(NC(=O)C(C)OC(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)n2)c1.

What is the InChIKey of [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?

The InChIKey is FWBCIFVFJFQVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-16(25(32)31-27-30-23(15-36-27)18-9-6-10-20(13-18)34-2)35-26(33)19-11-12-21-22(14-19)29-24(28-21)17-7-4-3-5-8-17/h3-16H,1-2H3,(H,28,29)(H,30,31,32).

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

[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23972042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).