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

C9H12ClNO3S — CID 44564428

IUPACmethyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate
SMILESCOC(=O)CCCCn1sc(Cl)cc1=O
InChIInChI=1S/C9H12ClNO3S/c1-14-9(13)4-2-3-5-11-8(12)6-7(10)15-11/h6H,2-5H2,1H3
InChIKeyVQNCFSGNWCSLCN-UHFFFAOYSA-N
MW249.72 g/mol
LogP1.91
Rot. Bonds5

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

methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate (PubChem CID 44564428) has the molecular formula C9H12ClNO3S and a molecular weight of 249.72 g/mol. Its IUPAC name is methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate
PubChem CID44564428
Molecular FormulaC9H12ClNO3S
Molecular Weight249.72 g/mol
Exact Mass249.02
IUPAC Namemethyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate
SMILESCOC(=O)CCCCn1sc(Cl)cc1=O
InChIInChI=1S/C9H12ClNO3S/c1-14-9(13)4-2-3-5-11-8(12)6-7(10)15-11/h6H,2-5H2,1H3
InChIKeyVQNCFSGNWCSLCN-UHFFFAOYSA-N
XLogP1.91
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate?
The IUPAC name of methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate (CID 44564428) is methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate.
What is the SMILES notation for methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate?
The canonical SMILES for methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate is COC(=O)CCCCn1sc(Cl)cc1=O.
What is the InChIKey of methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate?
The InChIKey is VQNCFSGNWCSLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3S/c1-14-9(13)4-2-3-5-11-8(12)6-7(10)15-11/h6H,2-5H2,1H3.
What are the key properties of methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate?
methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate has a molecular weight of 249.72 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chloro-3-oxo-1,2-thiazol-2-yl)pentanoate is sourced from PubChem (CID 44564428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).