3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide

C14H11F3N2O2S — CID 110884012

IUPAC3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
SMILESC#CCNC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C14H11F3N2O2S/c1-2-7-18-11(20)8-13(21,14(15,16)17)12-19-9-5-3-4-6-10(9)22-12/h1,3-6,21H,7-8H2,(H,18,20)
InChIKeyZKFCSUWAARBTEV-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.19
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide (PubChem CID 110884012) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
PubChem CID110884012
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
SMILESC#CCNC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C14H11F3N2O2S/c1-2-7-18-11(20)8-13(21,14(15,16)17)12-19-9-5-3-4-6-10(9)22-12/h1,3-6,21H,7-8H2,(H,18,20)
InChIKeyZKFCSUWAARBTEV-UHFFFAOYSA-N
XLogP2.19
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
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]amino]-2-methylpropanoic acid
CID 120515969
3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 17442266
(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 29371128
(3S)-3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-[(1S,3R)-3-methylsulfanylcyclohexyl]butanamide
CID 97317284
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(2-morpholin-4-ylpropyl)butanamide
CID 112820591
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)-N-prop-2-ynylpropanamide
CID 27741117
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 112827377
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 112810450

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide (CID 110884012) is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide is C#CCNC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide?
The InChIKey is ZKFCSUWAARBTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-2-7-18-11(20)8-13(21,14(15,16)17)12-19-9-5-3-4-6-10(9)22-12/h1,3-6,21H,7-8H2,(H,18,20).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide?
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide has a molecular weight of 328.32 g/mol, XLogP of 2.19, 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)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide is sourced from PubChem (CID 110884012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).