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

C11H5BrF3N3OS — CID 16727919

IUPAC5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(Br)cc(C(F)(F)F)c2)s[nH]c1=O
InChIInChI=1S/C11H5BrF3N3OS/c12-6-1-5(11(13,14)15)2-7(3-6)17-10-8(4-16)9(19)18-20-10/h1-3,17H,(H,18,19)
InChIKeyPUEUOOUWZWSOPD-UHFFFAOYSA-N
MW364.15 g/mol
LogP3.83
Rot. Bonds2

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

5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 16727919) has the molecular formula C11H5BrF3N3OS and a molecular weight of 364.15 g/mol. Its IUPAC name is 5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID16727919
Molecular FormulaC11H5BrF3N3OS
Molecular Weight364.15 g/mol
Exact Mass362.93
IUPAC Name5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(Br)cc(C(F)(F)F)c2)s[nH]c1=O
InChIInChI=1S/C11H5BrF3N3OS/c12-6-1-5(11(13,14)15)2-7(3-6)17-10-8(4-16)9(19)18-20-10/h1-3,17H,(H,18,19)
InChIKeyPUEUOOUWZWSOPD-UHFFFAOYSA-N
XLogP3.83
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 16727919) is 5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2cc(Br)cc(C(F)(F)F)c2)s[nH]c1=O.
What is the InChIKey of 5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is PUEUOOUWZWSOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3N3OS/c12-6-1-5(11(13,14)15)2-7(3-6)17-10-8(4-16)9(19)18-20-10/h1-3,17H,(H,18,19).
What are the key properties of 5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 364.15 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).