methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate

C14H13Cl2NO2S — CID 107039673

IUPACmethyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H13Cl2NO2S/c1-19-14(18)6-5-9-8-20-13(17-9)7-10-11(15)3-2-4-12(10)16/h2-4,8H,5-7H2,1H3
InChIKeyWWWPUXOYRAWNOO-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.15
Rot. Bonds5

About methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate (PubChem CID 107039673) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
PubChem CID107039673
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Namemethyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H13Cl2NO2S/c1-19-14(18)6-5-9-8-20-13(17-9)7-10-11(15)3-2-4-12(10)16/h2-4,8H,5-7H2,1H3
InChIKeyWWWPUXOYRAWNOO-UHFFFAOYSA-N
XLogP4.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
methyl 3-[2-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 107039676
ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485381
methyl 3-[2-(2-aminoethyl)-1,3-thiazol-4-yl]propanoate
CID 94256912
methyl 3-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]propanoate
CID 107039799
methyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 107039759
methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate
CID 107039684
methyl 3-(8-chloroquinolin-2-yl)propanoate
CID 82244790
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 103485505
methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 107039787
methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
CID 107039611

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate (CID 107039673) is methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate?
The InChIKey is WWWPUXOYRAWNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-19-14(18)6-5-9-8-20-13(17-9)7-10-11(15)3-2-4-12(10)16/h2-4,8H,5-7H2,1H3.
What are the key properties of methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate has a molecular weight of 330.24 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).