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

C12H5F6N3OS — CID 16727885

IUPAC5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s[nH]c1=O
InChIInChI=1S/C12H5F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)20-10-8(4-19)9(22)21-23-10/h1-3,20H,(H,21,22)
InChIKeyPIIMTPOXLWYGDF-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.09
Rot. Bonds2

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

5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 16727885) has the molecular formula C12H5F6N3OS and a molecular weight of 353.25 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID16727885
Molecular FormulaC12H5F6N3OS
Molecular Weight353.25 g/mol
Exact Mass353.01
IUPAC Name5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s[nH]c1=O
InChIInChI=1S/C12H5F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)20-10-8(4-19)9(22)21-23-10/h1-3,20H,(H,21,22)
InChIKeyPIIMTPOXLWYGDF-UHFFFAOYSA-N
XLogP4.09
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 16727885) is 5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s[nH]c1=O.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is PIIMTPOXLWYGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)20-10-8(4-19)9(22)21-23-10/h1-3,20H,(H,21,22).
What are the key properties of 5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 353.25 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).