5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile

C12H7FN4S — CID 79375210

IUPAC5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2ccc(F)c(C#N)c2)c1C#N
InChIInChI=1S/C12H7FN4S/c1-7-10(6-15)12(18-17-7)16-9-2-3-11(13)8(4-9)5-14/h2-4,16H,1H3
InChIKeyLKRPSZKFASFWFH-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.08
Rot. Bonds2

About 5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375210) has the molecular formula C12H7FN4S and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375210
Molecular FormulaC12H7FN4S
Molecular Weight258.28 g/mol
Exact Mass258.04
IUPAC Name5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2ccc(F)c(C#N)c2)c1C#N
InChIInChI=1S/C12H7FN4S/c1-7-10(6-15)12(18-17-7)16-9-2-3-11(13)8(4-9)5-14/h2-4,16H,1H3
InChIKeyLKRPSZKFASFWFH-UHFFFAOYSA-N
XLogP3.08
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375133
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375707
3-methyl-5-(3,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376054
5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376316
5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376403
4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 79375777
3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376141
5-(2,4-dichloroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376487
5-(5-chloro-2-methylanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375615
5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375201
5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375285
5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 107608269

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375210) is 5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(Nc2ccc(F)c(C#N)c2)c1C#N.
What is the InChIKey of 5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is LKRPSZKFASFWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4S/c1-7-10(6-15)12(18-17-7)16-9-2-3-11(13)8(4-9)5-14/h2-4,16H,1H3.
What are the key properties of 5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).