(2-chloro-1,3-thiazol-4-yl) propanoate

C6H6ClNO2S — CID 174351966

IUPAC(2-chloro-1,3-thiazol-4-yl) propanoate
SMILESCCC(=O)Oc1csc(Cl)n1
InChIInChI=1S/C6H6ClNO2S/c1-2-5(9)10-4-3-11-6(7)8-4/h3H,2H2,1H3
InChIKeyATUCIBIKENZDOB-UHFFFAOYSA-N
MW191.64 g/mol
LogP2.11
Rot. Bonds2

About (2-chloro-1,3-thiazol-4-yl) propanoate

(2-chloro-1,3-thiazol-4-yl) propanoate (PubChem CID 174351966) has the molecular formula C6H6ClNO2S and a molecular weight of 191.64 g/mol. Its IUPAC name is (2-chloro-1,3-thiazol-4-yl) propanoate.

Molecular Properties

Compound Name(2-chloro-1,3-thiazol-4-yl) propanoate
PubChem CID174351966
Molecular FormulaC6H6ClNO2S
Molecular Weight191.64 g/mol
Exact Mass190.98
IUPAC Name(2-chloro-1,3-thiazol-4-yl) propanoate
SMILESCCC(=O)Oc1csc(Cl)n1
InChIInChI=1S/C6H6ClNO2S/c1-2-5(9)10-4-3-11-6(7)8-4/h3H,2H2,1H3
InChIKeyATUCIBIKENZDOB-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-thiazol-4-yl) propanoate?
The IUPAC name of (2-chloro-1,3-thiazol-4-yl) propanoate (CID 174351966) is (2-chloro-1,3-thiazol-4-yl) propanoate.
What is the SMILES notation for (2-chloro-1,3-thiazol-4-yl) propanoate?
The canonical SMILES for (2-chloro-1,3-thiazol-4-yl) propanoate is CCC(=O)Oc1csc(Cl)n1.
What is the InChIKey of (2-chloro-1,3-thiazol-4-yl) propanoate?
The InChIKey is ATUCIBIKENZDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S/c1-2-5(9)10-4-3-11-6(7)8-4/h3H,2H2,1H3.
What are the key properties of (2-chloro-1,3-thiazol-4-yl) propanoate?
(2-chloro-1,3-thiazol-4-yl) propanoate has a molecular weight of 191.64 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-thiazol-4-yl) propanoate is sourced from PubChem (CID 174351966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).