5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile

C11H8FN3OS — CID 135000451

IUPAC5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cc(F)cc(Nc2s[nH]c(=O)c2C#N)c1
InChIInChI=1S/C11H8FN3OS/c1-6-2-7(12)4-8(3-6)14-11-9(5-13)10(16)15-17-11/h2-4,14H,1H3,(H,15,16)
InChIKeyANOKYOVCYPEMTF-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.50
Rot. Bonds2

About 5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile

5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 135000451) has the molecular formula C11H8FN3OS and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID135000451
Molecular FormulaC11H8FN3OS
Molecular Weight249.27 g/mol
Exact Mass249.04
IUPAC Name5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cc(F)cc(Nc2s[nH]c(=O)c2C#N)c1
InChIInChI=1S/C11H8FN3OS/c1-6-2-7(12)4-8(3-6)14-11-9(5-13)10(16)15-17-11/h2-4,14H,1H3,(H,15,16)
InChIKeyANOKYOVCYPEMTF-UHFFFAOYSA-N
XLogP2.50
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 135000451) is 5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile is Cc1cc(F)cc(Nc2s[nH]c(=O)c2C#N)c1.
What is the InChIKey of 5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is ANOKYOVCYPEMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3OS/c1-6-2-7(12)4-8(3-6)14-11-9(5-13)10(16)15-17-11/h2-4,14H,1H3,(H,15,16).
What are the key properties of 5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 249.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 135000451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).