methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate

C10H14ClNO3S — CID 44564429

IUPACmethyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate
SMILESCOC(=O)CCCCCn1sc(Cl)cc1=O
InChIInChI=1S/C10H14ClNO3S/c1-15-10(14)5-3-2-4-6-12-9(13)7-8(11)16-12/h7H,2-6H2,1H3
InChIKeyINYRXSOKQIQGSK-UHFFFAOYSA-N
MW263.75 g/mol
LogP2.30
Rot. Bonds6

About methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate

methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate (PubChem CID 44564429) has the molecular formula C10H14ClNO3S and a molecular weight of 263.75 g/mol. Its IUPAC name is methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate
PubChem CID44564429
Molecular FormulaC10H14ClNO3S
Molecular Weight263.75 g/mol
Exact Mass263.04
IUPAC Namemethyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate
SMILESCOC(=O)CCCCCn1sc(Cl)cc1=O
InChIInChI=1S/C10H14ClNO3S/c1-15-10(14)5-3-2-4-6-12-9(13)7-8(11)16-12/h7H,2-6H2,1H3
InChIKeyINYRXSOKQIQGSK-UHFFFAOYSA-N
XLogP2.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
The IUPAC name of methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate (CID 44564429) is methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate.
What is the SMILES notation for methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
The canonical SMILES for methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate is COC(=O)CCCCCn1sc(Cl)cc1=O.
What is the InChIKey of methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
The InChIKey is INYRXSOKQIQGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S/c1-15-10(14)5-3-2-4-6-12-9(13)7-8(11)16-12/h7H,2-6H2,1H3.
What are the key properties of methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate has a molecular weight of 263.75 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate is sourced from PubChem (CID 44564429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).