N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide

C24H22ClFN6O3S — CID 171850957

About N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide

N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 171850957) has the molecular formula C24H22ClFN6O3S and a molecular weight of 529.00 g/mol. Its IUPAC name is N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide
• PubChem CID: 171850957
• Molecular Formula: C24H22ClFN6O3S
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.11
• IUPAC Name: N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide
• SMILES: CNC(=O)c1nc(NC(=O)c2nsc3ccccc23)c(C(c2cc(F)ccc2Cl)N(C)C)n1CC=O
• InChI: InChI=1S/C24H22ClFN6O3S/c1-27-24(35)22-28-21(29-23(34)18-14-6-4-5-7-17(14)36-30-18)20(32(22)10-11-33)19(31(2)3)15-12-13(26)8-9-16(15)25/h4-9,11-12,19H,10H2,1-3H3,(H,27,35)(H,29,34)
• InChIKey: WCKXAQMKTXHHSW-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide?

The IUPAC name of N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide (CID 171850957) is N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide.

What is the SMILES notation for N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide?

The canonical SMILES for N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide is CNC(=O)c1nc(NC(=O)c2nsc3ccccc23)c(C(c2cc(F)ccc2Cl)N(C)C)n1CC=O.

What is the InChIKey of N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide?

The InChIKey is WCKXAQMKTXHHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O3S/c1-27-24(35)22-28-21(29-23(34)18-14-6-4-5-7-17(14)36-30-18)20(32(22)10-11-33)19(31(2)3)15-12-13(26)8-9-16(15)25/h4-9,11-12,19H,10H2,1-3H3,(H,27,35)(H,29,34).

What are the key properties of N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide?

N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 529.00 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 171850957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).