N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide

C22H16F3N3O2S2 — CID 148600445

About N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide

N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide (PubChem CID 148600445) has the molecular formula C22H16F3N3O2S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 148600445
• Molecular Formula: C22H16F3N3O2S2
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.06
• IUPAC Name: N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
• SMILES: C[C@H](C(=O)Cc1nc2ccc(NC(=O)c3cscn3)cc2s1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H16F3N3O2S2/c1-12(13-3-2-4-14(7-13)22(23,24)25)18(29)9-20-28-16-6-5-15(8-19(16)32-20)27-21(30)17-10-31-11-26-17/h2-8,10-12H,9H2,1H3,(H,27,30)/t12-/m0/s1
• InChIKey: NCKDOMDIZRMYPJ-LBPRGKRZSA-N
• XLogP: 5.94
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide (CID 148600445) is N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide is C[C@H](C(=O)Cc1nc2ccc(NC(=O)c3cscn3)cc2s1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is NCKDOMDIZRMYPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16F3N3O2S2/c1-12(13-3-2-4-14(7-13)22(23,24)25)18(29)9-20-28-16-6-5-15(8-19(16)32-20)27-21(30)17-10-31-11-26-17/h2-8,10-12H,9H2,1H3,(H,27,30)/t12-/m0/s1.

What are the key properties of N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?

N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-2-oxo-3-[3-(trifluoromethyl)phenyl]butyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 148600445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).