3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide

C18H14ClF3N2O2S — CID 112810640

IUPAC3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
SMILESCc1ccc(Cl)cc1NC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C18H14ClF3N2O2S/c1-10-6-7-11(19)8-13(10)23-15(25)9-17(26,18(20,21)22)16-24-12-4-2-3-5-14(12)27-16/h2-8,26H,9H2,1H3,(H,23,25)
InChIKeySHBIPOFXSASNTA-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.04
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide

3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide (PubChem CID 112810640) has the molecular formula C18H14ClF3N2O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
PubChem CID112810640
Molecular FormulaC18H14ClF3N2O2S
Molecular Weight414.84 g/mol
Exact Mass414.04
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
SMILESCc1ccc(Cl)cc1NC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C18H14ClF3N2O2S/c1-10-6-7-11(19)8-13(10)23-15(25)9-17(26,18(20,21)22)16-24-12-4-2-3-5-14(12)27-16/h2-8,26H,9H2,1H3,(H,23,25)
InChIKeySHBIPOFXSASNTA-UHFFFAOYSA-N
XLogP5.04
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 17442266
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
N-(5-chloro-2-methylphenyl)-3-hydroxy-3-phenylbutanamide
CID 110024296
3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112811245
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
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-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 112812233
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 112810450
5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide (CID 112810640) is 3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide is Cc1ccc(Cl)cc1NC(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
The InChIKey is SHBIPOFXSASNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S/c1-10-6-7-11(19)8-13(10)23-15(25)9-17(26,18(20,21)22)16-24-12-4-2-3-5-14(12)27-16/h2-8,26H,9H2,1H3,(H,23,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide has a molecular weight of 414.84 g/mol, XLogP of 5.04, 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-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide is sourced from PubChem (CID 112810640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).