ethyl 4-chloro-1,3-thiazole-2-carboxylate

C6H6ClNO2S — CID 130727444

IUPACethyl 4-chloro-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(Cl)cs1
InChIInChI=1S/C6H6ClNO2S/c1-2-10-6(9)5-8-4(7)3-11-5/h3H,2H2,1H3
InChIKeyBKTPQHRFZRIHFE-UHFFFAOYSA-N
MW191.64 g/mol
LogP1.97
Rot. Bonds2

About ethyl 4-chloro-1,3-thiazole-2-carboxylate

ethyl 4-chloro-1,3-thiazole-2-carboxylate (PubChem CID 130727444) has the molecular formula C6H6ClNO2S and a molecular weight of 191.64 g/mol. Its IUPAC name is ethyl 4-chloro-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1,3-thiazole-2-carboxylate
PubChem CID130727444
Molecular FormulaC6H6ClNO2S
Molecular Weight191.64 g/mol
Exact Mass190.98
IUPAC Nameethyl 4-chloro-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(Cl)cs1
InChIInChI=1S/C6H6ClNO2S/c1-2-10-6(9)5-8-4(7)3-11-5/h3H,2H2,1H3
InChIKeyBKTPQHRFZRIHFE-UHFFFAOYSA-N
XLogP1.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.64
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-chloro-1,3-thiazole-2-carboxylate (CID 130727444) is ethyl 4-chloro-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(Cl)cs1.
What is the InChIKey of ethyl 4-chloro-1,3-thiazole-2-carboxylate?
The InChIKey is BKTPQHRFZRIHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S/c1-2-10-6(9)5-8-4(7)3-11-5/h3H,2H2,1H3.
What are the key properties of ethyl 4-chloro-1,3-thiazole-2-carboxylate?
ethyl 4-chloro-1,3-thiazole-2-carboxylate has a molecular weight of 191.64 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 130727444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).