5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile

C11H4F2N4OS — CID 58712290

IUPAC5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILES[C-]#[N+]c1c(F)cc(Nc2s[nH]c(=O)c2C#N)cc1F
InChIInChI=1S/C11H4F2N4OS/c1-15-9-7(12)2-5(3-8(9)13)16-11-6(4-14)10(18)17-19-11/h2-3,16H,(H,17,18)
InChIKeyVFGWTQCVROKIIX-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.88
Rot. Bonds2

About 5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile

5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712290) has the molecular formula C11H4F2N4OS and a molecular weight of 278.24 g/mol. Its IUPAC name is 5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712290
Molecular FormulaC11H4F2N4OS
Molecular Weight278.24 g/mol
Exact Mass278.01
IUPAC Name5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILES[C-]#[N+]c1c(F)cc(Nc2s[nH]c(=O)c2C#N)cc1F
InChIInChI=1S/C11H4F2N4OS/c1-15-9-7(12)2-5(3-8(9)13)16-11-6(4-14)10(18)17-19-11/h2-3,16H,(H,17,18)
InChIKeyVFGWTQCVROKIIX-UHFFFAOYSA-N
XLogP2.88
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 58712324
5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile
CID 58712528
5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
CID 16727924
5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 16727907
5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 58712497
5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile
CID 157358994
3-oxo-5-[(5-propan-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile
CID 58712313
3-oxo-5-[4-(4-propylcyclohexyl)anilino]-1,2-thiazole-4-carbonitrile
CID 16727906
3-methyl-5-(3,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376054
5-(2-hydroxypropylamino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 130666699
5-(1-hydroxybutan-2-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 131107664
5-(2,3-dihydro-1H-inden-1-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 16727905

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712290) is 5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile is [C-]#[N+]c1c(F)cc(Nc2s[nH]c(=O)c2C#N)cc1F.
What is the InChIKey of 5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is VFGWTQCVROKIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F2N4OS/c1-15-9-7(12)2-5(3-8(9)13)16-11-6(4-14)10(18)17-19-11/h2-3,16H,(H,17,18).
What are the key properties of 5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 278.24 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).