methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate

C8H10ClNO3S — CID 19425177

IUPACmethyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate
SMILESCOC(=O)CCCn1sc(Cl)cc1=O
InChIInChI=1S/C8H10ClNO3S/c1-13-8(12)3-2-4-10-7(11)5-6(9)14-10/h5H,2-4H2,1H3
InChIKeyMHGPTTDXFIMHMY-UHFFFAOYSA-N
MW235.69 g/mol
LogP1.52
Rot. Bonds4

About methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate

methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate (PubChem CID 19425177) has the molecular formula C8H10ClNO3S and a molecular weight of 235.69 g/mol. Its IUPAC name is methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate
PubChem CID19425177
Molecular FormulaC8H10ClNO3S
Molecular Weight235.69 g/mol
Exact Mass235.01
IUPAC Namemethyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate
SMILESCOC(=O)CCCn1sc(Cl)cc1=O
InChIInChI=1S/C8H10ClNO3S/c1-13-8(12)3-2-4-10-7(11)5-6(9)14-10/h5H,2-4H2,1H3
InChIKeyMHGPTTDXFIMHMY-UHFFFAOYSA-N
XLogP1.52
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.69
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(5-chloro-3-oxoisothiazol-2(3H)-yl)pentanoate
CID 44564428
Methyl 3-(5-chloro-3-oxoisothiazol-2(3H)-yl)propanoate
CID 42609916
Methyl 6-(5-chloro-3-oxoisothiazol-2(3H)-yl)hexanoate
CID 44564429
Methyl 4-(3-oxoisothiazol-2(3H)-yl)butanoate
CID 19425176
4-(5-Chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid
CID 19425178

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate?
The IUPAC name of methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate (CID 19425177) is methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate.
What is the SMILES notation for methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate?
The canonical SMILES for methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate is COC(=O)CCCn1sc(Cl)cc1=O.
What is the InChIKey of methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate?
The InChIKey is MHGPTTDXFIMHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3S/c1-13-8(12)3-2-4-10-7(11)5-6(9)14-10/h5H,2-4H2,1H3.
What are the key properties of methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate?
methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate has a molecular weight of 235.69 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoate is sourced from PubChem (CID 19425177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).