methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate

C14H15ClN2O2S — CID 107039867

IUPACmethyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C14H15ClN2O2S/c1-9-3-4-10(7-12(9)15)16-14-17-11(8-20-14)5-6-13(18)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyXZBRRXMUKWYGDK-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.95
Rot. Bonds5

About methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107039867) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
PubChem CID107039867
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Namemethyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C14H15ClN2O2S/c1-9-3-4-10(7-12(9)15)16-14-17-11(8-20-14)5-6-13(18)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyXZBRRXMUKWYGDK-UHFFFAOYSA-N
XLogP3.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(3-fluoro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039932
methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039928
methyl 3-[2-(2,4-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039914
ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate
CID 82059201
4-chloro-N-(3-chloro-4-methylphenyl)-1,3-thiazol-2-amine
CID 83152094
ethyl 3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]propanoate
CID 103486018
ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 103486000
methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 107039927
3-(2-amino-1,3-thiazol-4-yl)-N-(3-chloro-4-methylphenyl)propanamide
CID 110330184
methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107638494
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate (CID 107039867) is methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is XZBRRXMUKWYGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-9-3-4-10(7-12(9)15)16-14-17-11(8-20-14)5-6-13(18)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 310.81 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).