3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

C16H18ClNO4S — CID 55568503

IUPAC3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO4S/c1-12-11-23-16(20)18(12)8-7-15(19)22-10-2-9-21-14-5-3-13(17)4-6-14/h3-6,11H,2,7-10H2,1H3
InChIKeyMMXOTVCBNBQILJ-UHFFFAOYSA-N
MW355.84 g/mol
LogP3.27
Rot. Bonds8

About 3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (PubChem CID 55568503) has the molecular formula C16H18ClNO4S and a molecular weight of 355.84 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.

Molecular Properties

Compound Name3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
PubChem CID55568503
Molecular FormulaC16H18ClNO4S
Molecular Weight355.84 g/mol
Exact Mass355.06
IUPAC Name3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO4S/c1-12-11-23-16(20)18(12)8-7-15(19)22-10-2-9-21-14-5-3-13(17)4-6-14/h3-6,11H,2,7-10H2,1H3
InChIKeyMMXOTVCBNBQILJ-UHFFFAOYSA-N
XLogP3.27
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate
CID 56807179
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46606374
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 60669041
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 30250132
2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethoxy]phenyl]acetonitrile
CID 43243797
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 43029567
2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562039
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46608614
(3-carbamoylphenyl) 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 87014045
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
3-(4-hydroxybutyl)-4-methyl-1,3-thiazol-2-one
CID 43509713

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The IUPAC name of 3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (CID 55568503) is 3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.
What is the SMILES notation for 3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The canonical SMILES for 3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is Cc1csc(=O)n1CCC(=O)OCCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The InChIKey is MMXOTVCBNBQILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4S/c1-12-11-23-16(20)18(12)8-7-15(19)22-10-2-9-21-14-5-3-13(17)4-6-14/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate has a molecular weight of 355.84 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is sourced from PubChem (CID 55568503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).