methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate

C7H8ClNO3S — CID 42609916

IUPACmethyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate
SMILESCOC(=O)CCn1sc(Cl)cc1=O
InChIInChI=1S/C7H8ClNO3S/c1-12-7(11)2-3-9-6(10)4-5(8)13-9/h4H,2-3H2,1H3
InChIKeyIUQRHPPJEZXEGX-UHFFFAOYSA-N
MW221.66 g/mol
LogP1.13
Rot. Bonds3

About methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate

methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate (PubChem CID 42609916) has the molecular formula C7H8ClNO3S and a molecular weight of 221.66 g/mol. Its IUPAC name is methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate
PubChem CID42609916
Molecular FormulaC7H8ClNO3S
Molecular Weight221.66 g/mol
Exact Mass220.99
IUPAC Namemethyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate
SMILESCOC(=O)CCn1sc(Cl)cc1=O
InChIInChI=1S/C7H8ClNO3S/c1-12-7(11)2-3-9-6(10)4-5(8)13-9/h4H,2-3H2,1H3
InChIKeyIUQRHPPJEZXEGX-UHFFFAOYSA-N
XLogP1.13
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate?
The IUPAC name of methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate (CID 42609916) is methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate is COC(=O)CCn1sc(Cl)cc1=O.
What is the InChIKey of methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate?
The InChIKey is IUQRHPPJEZXEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO3S/c1-12-7(11)2-3-9-6(10)4-5(8)13-9/h4H,2-3H2,1H3.
What are the key properties of methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate?
methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate has a molecular weight of 221.66 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-3-oxo-1,2-thiazol-2-yl)propanoate is sourced from PubChem (CID 42609916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).