5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile

C12H10FN3OS — CID 79375962

IUPAC5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCOc1ccc(Nc2snc(C)c2C#N)cc1F
InChIInChI=1S/C12H10FN3OS/c1-7-9(6-14)12(18-16-7)15-8-3-4-11(17-2)10(13)5-8/h3-5,15H,1-2H3
InChIKeyLYXWXFIKLGQSGG-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.21
Rot. Bonds3

About 5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375962) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375962
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCOc1ccc(Nc2snc(C)c2C#N)cc1F
InChIInChI=1S/C12H10FN3OS/c1-7-9(6-14)12(18-16-7)15-8-3-4-11(17-2)10(13)5-8/h3-5,15H,1-2H3
InChIKeyLYXWXFIKLGQSGG-UHFFFAOYSA-N
XLogP3.21
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375962) is 5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile is COc1ccc(Nc2snc(C)c2C#N)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is LYXWXFIKLGQSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS/c1-7-9(6-14)12(18-16-7)15-8-3-4-11(17-2)10(13)5-8/h3-5,15H,1-2H3.
What are the key properties of 5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).