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

C17H12BrF3N2O2S — CID 29371128

IUPAC(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
SMILESO=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(Br)cc1
InChIInChI=1S/C17H12BrF3N2O2S/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)/t16-/m0/s1
InChIKeyXEZAHCRQFAFTTO-INIZCTEOSA-N
MW445.26 g/mol
LogP4.84
Rot. Bonds4

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

(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide (PubChem CID 29371128) has the molecular formula C17H12BrF3N2O2S and a molecular weight of 445.26 g/mol. Its IUPAC name is (3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide.

Molecular Properties

Compound Name(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
PubChem CID29371128
Molecular FormulaC17H12BrF3N2O2S
Molecular Weight445.26 g/mol
Exact Mass443.98
IUPAC Name(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
SMILESO=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(Br)cc1
InChIInChI=1S/C17H12BrF3N2O2S/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)/t16-/m0/s1
InChIKeyXEZAHCRQFAFTTO-INIZCTEOSA-N
XLogP4.84
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 54.84
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)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112811245
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-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 112810640
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
[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 167928208
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 (3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
The IUPAC name of (3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide (CID 29371128) is (3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide.
What is the SMILES notation for (3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
The canonical SMILES for (3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide is O=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(Br)cc1.
What is the InChIKey of (3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
The InChIKey is XEZAHCRQFAFTTO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2S/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)/t16-/m0/s1.
What are the key properties of (3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide?
(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide has a molecular weight of 445.26 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide is sourced from PubChem (CID 29371128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).