5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile

C11H6BrF2N3S — CID 107608269

IUPAC5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2cc(F)c(Br)cc2F)c1C#N
InChIInChI=1S/C11H6BrF2N3S/c1-5-6(4-15)11(18-17-5)16-10-3-8(13)7(12)2-9(10)14/h2-3,16H,1H3
InChIKeyIUMRRDDNLHYCKE-UHFFFAOYSA-N
MW330.16 g/mol
LogP4.11
Rot. Bonds2

About 5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 107608269) has the molecular formula C11H6BrF2N3S and a molecular weight of 330.16 g/mol. Its IUPAC name is 5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID107608269
Molecular FormulaC11H6BrF2N3S
Molecular Weight330.16 g/mol
Exact Mass328.94
IUPAC Name5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2cc(F)c(Br)cc2F)c1C#N
InChIInChI=1S/C11H6BrF2N3S/c1-5-6(4-15)11(18-17-5)16-10-3-8(13)7(12)2-9(10)14/h2-3,16H,1H3
InChIKeyIUMRRDDNLHYCKE-UHFFFAOYSA-N
XLogP4.11
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376141
5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375133
5-(2-bromo-4,6-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375458
3-methyl-5-(3,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376054
5-(2,4-dichloroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376487
5-(5-chloro-2-methylanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375615
5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 107531703
3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile
CID 107646947
5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375210
5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376316
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375707
5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375532

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 107608269) is 5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(Nc2cc(F)c(Br)cc2F)c1C#N.
What is the InChIKey of 5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is IUMRRDDNLHYCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF2N3S/c1-5-6(4-15)11(18-17-5)16-10-3-8(13)7(12)2-9(10)14/h2-3,16H,1H3.
What are the key properties of 5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 330.16 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 107608269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).