(2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile

C15H7F3N2O2S — CID 2363355

IUPAC(2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
SMILESN#C[C@@H](C(=O)c1ccco1)c1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C15H7F3N2O2S/c16-15(17,18)8-3-4-10-12(6-8)23-14(20-10)9(7-19)13(21)11-2-1-5-22-11/h1-6,9H/t9-/m0/s1
InChIKeyRKEPASQUAUDTDT-VIFPVBQESA-N
MW336.29 g/mol
LogP4.40
Rot. Bonds3

About (2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile

(2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile (PubChem CID 2363355) has the molecular formula C15H7F3N2O2S and a molecular weight of 336.29 g/mol. Its IUPAC name is (2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
PubChem CID2363355
Molecular FormulaC15H7F3N2O2S
Molecular Weight336.29 g/mol
Exact Mass336.02
IUPAC Name(2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
SMILESN#C[C@@H](C(=O)c1ccco1)c1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C15H7F3N2O2S/c16-15(17,18)8-3-4-10-12(6-8)23-14(20-10)9(7-19)13(21)11-2-1-5-22-11/h1-6,9H/t9-/m0/s1
InChIKeyRKEPASQUAUDTDT-VIFPVBQESA-N
XLogP4.40
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 5099395
(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 97017845
4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide
CID 94397001
(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile
CID 100898548
3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62829603
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339
2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 4963176
(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 2321213
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 4963175
N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 2321231
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
The IUPAC name of (2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile (CID 2363355) is (2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile.
What is the SMILES notation for (2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
The canonical SMILES for (2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile is N#C[C@@H](C(=O)c1ccco1)c1nc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of (2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
The InChIKey is RKEPASQUAUDTDT-VIFPVBQESA-N. The full InChI is InChI=1S/C15H7F3N2O2S/c16-15(17,18)8-3-4-10-12(6-8)23-14(20-10)9(7-19)13(21)11-2-1-5-22-11/h1-6,9H/t9-/m0/s1.
What are the key properties of (2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
(2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile has a molecular weight of 336.29 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile is sourced from PubChem (CID 2363355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).