5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide

C19H16ClF3N2O3S — CID 171074266

About 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide

5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 171074266) has the molecular formula C19H16ClF3N2O3S and a molecular weight of 444.86 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 171074266
• Molecular Formula: C19H16ClF3N2O3S
• Molecular Weight: 444.86 g/mol
• Exact Mass: 444.05
• IUPAC Name: 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
• SMILES: COCCCc1cc(Cl)cc(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c1O
• InChI: InChI=1S/C19H16ClF3N2O3S/c1-28-6-2-3-10-7-12(20)9-13(16(10)26)17(27)25-18-24-14-5-4-11(19(21,22)23)8-15(14)29-18/h4-5,7-9,26H,2-3,6H2,1H3,(H,24,25,27)
• InChIKey: MQRBWYXIDKVJDV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.86
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (CID 171074266) is 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is COCCCc1cc(Cl)cc(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c1O.

What is the InChIKey of 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is MQRBWYXIDKVJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3S/c1-28-6-2-3-10-7-12(20)9-13(16(10)26)17(27)25-18-24-14-5-4-11(19(21,22)23)8-15(14)29-18/h4-5,7-9,26H,2-3,6H2,1H3,(H,24,25,27).

What are the key properties of 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?

5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 444.86 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 171074266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).