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

C4Cl2N2S — CID 14555329

IUPAC2,5-dichloro-1,3-thiazole-4-carbonitrile
SMILESN#Cc1nc(Cl)sc1Cl
InChIInChI=1S/C4Cl2N2S/c5-3-2(1-7)8-4(6)9-3
InChIKeyXDJYKTMDZSUEEP-UHFFFAOYSA-N
MW179.03 g/mol
LogP2.32
Rot. Bonds

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

2,5-dichloro-1,3-thiazole-4-carbonitrile (PubChem CID 14555329) has the molecular formula C4Cl2N2S and a molecular weight of 179.03 g/mol. Its IUPAC name is 2,5-dichloro-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2,5-dichloro-1,3-thiazole-4-carbonitrile
PubChem CID14555329
Molecular FormulaC4Cl2N2S
Molecular Weight179.03 g/mol
Exact Mass177.92
IUPAC Name2,5-dichloro-1,3-thiazole-4-carbonitrile
SMILESN#Cc1nc(Cl)sc1Cl
InChIInChI=1S/C4Cl2N2S/c5-3-2(1-7)8-4(6)9-3
InChIKeyXDJYKTMDZSUEEP-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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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2,5-dichloro-1,3-thiazole-4-carbonitrile (CID 14555329) is 2,5-dichloro-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2,5-dichloro-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2,5-dichloro-1,3-thiazole-4-carbonitrile is N#Cc1nc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-1,3-thiazole-4-carbonitrile?
The InChIKey is XDJYKTMDZSUEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl2N2S/c5-3-2(1-7)8-4(6)9-3.
What are the key properties of 2,5-dichloro-1,3-thiazole-4-carbonitrile?
2,5-dichloro-1,3-thiazole-4-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 2,5-dichloro-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 14555329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).