5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile

C12H8F3N3OS — CID 134999637

IUPAC5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cc(Nc2s[nH]c(=O)c2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3OS/c1-6-2-7(12(13,14)15)4-8(3-6)17-11-9(5-16)10(19)18-20-11/h2-4,17H,1H3,(H,18,19)
InChIKeyNEBBCKUUZIXFQP-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.38
Rot. Bonds2

About 5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 134999637) has the molecular formula C12H8F3N3OS and a molecular weight of 299.28 g/mol. Its IUPAC name is 5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID134999637
Molecular FormulaC12H8F3N3OS
Molecular Weight299.28 g/mol
Exact Mass299.03
IUPAC Name5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cc(Nc2s[nH]c(=O)c2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3OS/c1-6-2-7(12(13,14)15)4-8(3-6)17-11-9(5-16)10(19)18-20-11/h2-4,17H,1H3,(H,18,19)
InChIKeyNEBBCKUUZIXFQP-UHFFFAOYSA-N
XLogP3.38
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 134999637) is 5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile is Cc1cc(Nc2s[nH]c(=O)c2C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is NEBBCKUUZIXFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3OS/c1-6-2-7(12(13,14)15)4-8(3-6)17-11-9(5-16)10(19)18-20-11/h2-4,17H,1H3,(H,18,19).
What are the key properties of 5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 299.28 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 134999637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).