4,5-dichloro-1,2-thiazole-3-carbonitrile

C4Cl2N2S — CID 82654019

IUPAC4,5-dichloro-1,2-thiazole-3-carbonitrile
SMILESN#Cc1nsc(Cl)c1Cl
InChIInChI=1S/C4Cl2N2S/c5-3-2(1-7)8-9-4(3)6
InChIKeyPIUHKOXJYRSVNO-UHFFFAOYSA-N
MW179.03 g/mol
LogP2.32
Rot. Bonds

About 4,5-dichloro-1,2-thiazole-3-carbonitrile

4,5-dichloro-1,2-thiazole-3-carbonitrile (PubChem CID 82654019) has the molecular formula C4Cl2N2S and a molecular weight of 179.03 g/mol. Its IUPAC name is 4,5-dichloro-1,2-thiazole-3-carbonitrile.

Molecular Properties

Compound Name4,5-dichloro-1,2-thiazole-3-carbonitrile
PubChem CID82654019
Molecular FormulaC4Cl2N2S
Molecular Weight179.03 g/mol
Exact Mass177.92
IUPAC Name4,5-dichloro-1,2-thiazole-3-carbonitrile
SMILESN#Cc1nsc(Cl)c1Cl
InChIInChI=1S/C4Cl2N2S/c5-3-2(1-7)8-9-4(3)6
InChIKeyPIUHKOXJYRSVNO-UHFFFAOYSA-N
XLogP2.32
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.03
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3,4,5,6-tetrachloropyridine-2-carbonitrile
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3-tert-butyl-4,5-dichloro-1,2-thiazole
CID 58721734
3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile
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4,5,6-trichloro-3-fluoropyridine-2-carbonitrile
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4,5,6-trichloro-3-hydroxypyridine-2-carbonitrile
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3,5,6-trichloro-4-fluoropyridine-2-carbonitrile
CID 88709704
4,5-dichloro-1,2-thiazole-3-carboxamide
CID 1207924
3,4-dichlorothiophene-2,5-dicarbonitrile
CID 608818
5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile
CID 82373257
4-chloro-3-methylpyridine-2-carbonitrile;hydrochloride
CID 141028452
3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile
CID 86647969

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1,2-thiazole-3-carbonitrile?
The IUPAC name of 4,5-dichloro-1,2-thiazole-3-carbonitrile (CID 82654019) is 4,5-dichloro-1,2-thiazole-3-carbonitrile.
What is the SMILES notation for 4,5-dichloro-1,2-thiazole-3-carbonitrile?
The canonical SMILES for 4,5-dichloro-1,2-thiazole-3-carbonitrile is N#Cc1nsc(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-1,2-thiazole-3-carbonitrile?
The InChIKey is PIUHKOXJYRSVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl2N2S/c5-3-2(1-7)8-9-4(3)6.
What are the key properties of 4,5-dichloro-1,2-thiazole-3-carbonitrile?
4,5-dichloro-1,2-thiazole-3-carbonitrile has a molecular weight of 179.03 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1,2-thiazole-3-carbonitrile is sourced from PubChem (CID 82654019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).