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

C22H16Cl2N4O3S — CID 23944031

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

[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 23944031) has the molecular formula C22H16Cl2N4O3S and a molecular weight of 487.37 g/mol. Its IUPAC name is [1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
• PubChem CID: 23944031
• Molecular Formula: C22H16Cl2N4O3S
• Molecular Weight: 487.37 g/mol
• Exact Mass: 486.03
• IUPAC Name: [1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
• SMILES: CC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
• InChI: InChI=1S/C22H16Cl2N4O3S/c1-12(31-21(30)14-4-2-13(3-5-14)19-25-8-9-26-19)20(29)28-22-27-18(11-32-22)16-7-6-15(23)10-17(16)24/h2-12H,1H3,(H,25,26)(H,27,28,29)
• InChIKey: DQYSOGQZFYMDJF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.37
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate (CID 23944031) is [1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate.

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

The canonical SMILES for [1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate is CC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1.

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

The InChIKey is DQYSOGQZFYMDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O3S/c1-12(31-21(30)14-4-2-13(3-5-14)19-25-8-9-26-19)20(29)28-22-27-18(11-32-22)16-7-6-15(23)10-17(16)24/h2-12H,1H3,(H,25,26)(H,27,28,29).

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

[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 487.37 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23944031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).