methyl 2-chloro-1,3-thiazole-5-carboxylate

C5H4ClNO2S — CID 12897294

IUPACmethyl 2-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Cl)s1
InChIInChI=1S/C5H4ClNO2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3
InChIKeyITGAFIAWKUGNIJ-UHFFFAOYSA-N
MW177.61 g/mol
LogP1.58
Rot. Bonds1

About methyl 2-chloro-1,3-thiazole-5-carboxylate

methyl 2-chloro-1,3-thiazole-5-carboxylate (PubChem CID 12897294) has the molecular formula C5H4ClNO2S and a molecular weight of 177.61 g/mol. Its IUPAC name is methyl 2-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-1,3-thiazole-5-carboxylate
PubChem CID12897294
Molecular FormulaC5H4ClNO2S
Molecular Weight177.61 g/mol
Exact Mass176.97
IUPAC Namemethyl 2-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Cl)s1
InChIInChI=1S/C5H4ClNO2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3
InChIKeyITGAFIAWKUGNIJ-UHFFFAOYSA-N
XLogP1.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.61
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-chloro-1,3-thiazole-5-carboxylate (CID 12897294) is methyl 2-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Cl)s1.
What is the InChIKey of methyl 2-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is ITGAFIAWKUGNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3.
What are the key properties of methyl 2-chloro-1,3-thiazole-5-carboxylate?
methyl 2-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 177.61 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 12897294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).