3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide

C17H12ClF3N2O2S — CID 17442266

IUPAC3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
SMILESO=C(CC(O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N2O2S/c18-10-5-7-11(8-6-10)22-14(24)9-16(25,17(19,20)21)15-23-12-3-1-2-4-13(12)26-15/h1-8,25H,9H2,(H,22,24)
InChIKeyQXLKSCMARUTIAL-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.73
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide

3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide (PubChem CID 17442266) has the molecular formula C17H12ClF3N2O2S and a molecular weight of 400.81 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
PubChem CID17442266
Molecular FormulaC17H12ClF3N2O2S
Molecular Weight400.81 g/mol
Exact Mass400.03
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
SMILESO=C(CC(O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N2O2S/c18-10-5-7-11(8-6-10)22-14(24)9-16(25,17(19,20)21)15-23-12-3-1-2-4-13(12)26-15/h1-8,25H,9H2,(H,22,24)
InChIKeyQXLKSCMARUTIAL-UHFFFAOYSA-N
XLogP4.73
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 29371128
3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112811245
3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 112810640
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(4-morpholin-4-ylphenyl)butanamide
CID 42937418
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
CID 120515969
3-[[(3R)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-N-cyclopropylbenzamide
CID 26007926
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112808967
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 112810450
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one
CID 112810638

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide (CID 17442266) is 3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide is O=C(CC(O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
The InChIKey is QXLKSCMARUTIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2S/c18-10-5-7-11(8-6-10)22-14(24)9-16(25,17(19,20)21)15-23-12-3-1-2-4-13(12)26-15/h1-8,25H,9H2,(H,22,24).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide has a molecular weight of 400.81 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide is sourced from PubChem (CID 17442266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).