N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide

C21H12ClF2N5O3S — CID 166482993

About N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide

N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide (PubChem CID 166482993) has the molecular formula C21H12ClF2N5O3S and a molecular weight of 487.88 g/mol. Its IUPAC name is N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide
• PubChem CID: 166482993
• Molecular Formula: C21H12ClF2N5O3S
• Molecular Weight: 487.88 g/mol
• Exact Mass: 487.03
• IUPAC Name: N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide
• SMILES: O=Cc1nc(NC(=O)c2nsc3ccc(F)cc23)c2n1CC(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C21H12ClF2N5O3S/c22-13-3-1-9(23)5-11(13)17-19-20(25-15(8-30)29(19)7-16(31)26-17)27-21(32)18-12-6-10(24)2-4-14(12)33-28-18/h1-6,8,17H,7H2,(H,26,31)(H,27,32)
• InChIKey: OFHHGQPGVAGRCY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.88
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide?

The IUPAC name of N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide (CID 166482993) is N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide.

What is the SMILES notation for N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide?

The canonical SMILES for N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide is O=Cc1nc(NC(=O)c2nsc3ccc(F)cc23)c2n1CC(=O)NC2c1cc(F)ccc1Cl.

What is the InChIKey of N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide?

The InChIKey is OFHHGQPGVAGRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N5O3S/c22-13-3-1-9(23)5-11(13)17-19-20(25-15(8-30)29(19)7-16(31)26-17)27-21(32)18-12-6-10(24)2-4-14(12)33-28-18/h1-6,8,17H,7H2,(H,26,31)(H,27,32).

What are the key properties of N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide?

N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide has a molecular weight of 487.88 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166482993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).