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

C11H7ClFN3S — CID 107531703

IUPAC5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2cc(F)ccc2Cl)c1C#N
InChIInChI=1S/C11H7ClFN3S/c1-6-8(5-14)11(17-16-6)15-10-4-7(13)2-3-9(10)12/h2-4,15H,1H3
InChIKeyJIDMRUSMIYFBTB-UHFFFAOYSA-N
MW267.72 g/mol
LogP3.86
Rot. Bonds2

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

5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 107531703) has the molecular formula C11H7ClFN3S and a molecular weight of 267.72 g/mol. Its IUPAC name is 5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID107531703
Molecular FormulaC11H7ClFN3S
Molecular Weight267.72 g/mol
Exact Mass267.00
IUPAC Name5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2cc(F)ccc2Cl)c1C#N
InChIInChI=1S/C11H7ClFN3S/c1-6-8(5-14)11(17-16-6)15-10-4-7(13)2-3-9(10)12/h2-4,15H,1H3
InChIKeyJIDMRUSMIYFBTB-UHFFFAOYSA-N
XLogP3.86
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 107531703) is 5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(Nc2cc(F)ccc2Cl)c1C#N.
What is the InChIKey of 5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is JIDMRUSMIYFBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3S/c1-6-8(5-14)11(17-16-6)15-10-4-7(13)2-3-9(10)12/h2-4,15H,1H3.
What are the key properties of 5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 267.72 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 107531703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).