N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide

C27H24ClFN8O3S — CID 166482095

About N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide

N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 166482095) has the molecular formula C27H24ClFN8O3S and a molecular weight of 595.06 g/mol. Its IUPAC name is N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide
• PubChem CID: 166482095
• Molecular Formula: C27H24ClFN8O3S
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.14
• IUPAC Name: N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide
• SMILES: CC(=O)Cn1c(C(=O)NCc2cn(C)nn2)nc(NC(=O)c2nsc3ccccc23)c1[C@@H](C)c1cc(F)ccc1Cl
• InChI: InChI=1S/C27H24ClFN8O3S/c1-14(38)12-37-23(15(2)19-10-16(29)8-9-20(19)28)24(31-25(37)27(40)30-11-17-13-36(3)35-33-17)32-26(39)22-18-6-4-5-7-21(18)41-34-22/h4-10,13,15H,11-12H2,1-3H3,(H,30,40)(H,32,39)/t15-/m0/s1
• InChIKey: WJXPHIVSQOSOMO-HNNXBMFYSA-N
• XLogP: 4.34
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide?

The IUPAC name of N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide (CID 166482095) is N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide.

What is the SMILES notation for N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide?

The canonical SMILES for N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide is CC(=O)Cn1c(C(=O)NCc2cn(C)nn2)nc(NC(=O)c2nsc3ccccc23)c1[C@@H](C)c1cc(F)ccc1Cl.

What is the InChIKey of N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide?

The InChIKey is WJXPHIVSQOSOMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H24ClFN8O3S/c1-14(38)12-37-23(15(2)19-10-16(29)8-9-20(19)28)24(31-25(37)27(40)30-11-17-13-36(3)35-33-17)32-26(39)22-18-6-4-5-7-21(18)41-34-22/h4-10,13,15H,11-12H2,1-3H3,(H,30,40)(H,32,39)/t15-/m0/s1.

What are the key properties of N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide?

N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 595.06 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166482095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).