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

C11H7BrFN3S — CID 79375133

IUPAC5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2ccc(Br)c(F)c2)c1C#N
InChIInChI=1S/C11H7BrFN3S/c1-6-8(5-14)11(17-16-6)15-7-2-3-9(12)10(13)4-7/h2-4,15H,1H3
InChIKeyYRXAJDOYJRLGDZ-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.97
Rot. Bonds2

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

5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375133) has the molecular formula C11H7BrFN3S and a molecular weight of 312.17 g/mol. Its IUPAC name is 5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375133
Molecular FormulaC11H7BrFN3S
Molecular Weight312.17 g/mol
Exact Mass310.95
IUPAC Name5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2ccc(Br)c(F)c2)c1C#N
InChIInChI=1S/C11H7BrFN3S/c1-6-8(5-14)11(17-16-6)15-7-2-3-9(12)10(13)4-7/h2-4,15H,1H3
InChIKeyYRXAJDOYJRLGDZ-UHFFFAOYSA-N
XLogP3.97
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375133) is 5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(Nc2ccc(Br)c(F)c2)c1C#N.
What is the InChIKey of 5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is YRXAJDOYJRLGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN3S/c1-6-8(5-14)11(17-16-6)15-7-2-3-9(12)10(13)4-7/h2-4,15H,1H3.
What are the key properties of 5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 312.17 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).