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

C4Cl2NO2S- — CID 19986180

IUPAC2,5-dichloro-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1nc(Cl)sc1Cl
InChIInChI=1S/C4HCl2NO2S/c5-2-1(3(8)9)7-4(6)10-2/h(H,8,9)/p-1
InChIKeyYECAGDHSLDVMAG-UHFFFAOYSA-M
MW197.02 g/mol
LogP0.81
Rot. Bonds1

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

2,5-dichloro-1,3-thiazole-4-carboxylate (PubChem CID 19986180) has the molecular formula C4Cl2NO2S- and a molecular weight of 197.02 g/mol. Its IUPAC name is 2,5-dichloro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2,5-dichloro-1,3-thiazole-4-carboxylate
PubChem CID19986180
Molecular FormulaC4Cl2NO2S-
Molecular Weight197.02 g/mol
Exact Mass195.90
IUPAC Name2,5-dichloro-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1nc(Cl)sc1Cl
InChIInChI=1S/C4HCl2NO2S/c5-2-1(3(8)9)7-4(6)10-2/h(H,8,9)/p-1
InChIKeyYECAGDHSLDVMAG-UHFFFAOYSA-M
XLogP0.81
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.02
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-1,3-thiazole-4-carboxylate?
The IUPAC name of 2,5-dichloro-1,3-thiazole-4-carboxylate (CID 19986180) is 2,5-dichloro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2,5-dichloro-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2,5-dichloro-1,3-thiazole-4-carboxylate is O=C([O-])c1nc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-1,3-thiazole-4-carboxylate?
The InChIKey is YECAGDHSLDVMAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HCl2NO2S/c5-2-1(3(8)9)7-4(6)10-2/h(H,8,9)/p-1.
What are the key properties of 2,5-dichloro-1,3-thiazole-4-carboxylate?
2,5-dichloro-1,3-thiazole-4-carboxylate has a molecular weight of 197.02 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 19986180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).