ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate

C15H17ClN2O2S — CID 103487308

IUPACethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C15H17ClN2O2S/c1-2-20-14(19)7-6-13-10-21-15(18-13)17-9-11-4-3-5-12(16)8-11/h3-5,8,10H,2,6-7,9H2,1H3,(H,17,18)
InChIKeyOPDNCHMTHQEZBB-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.90
Rot. Bonds7

About ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate (PubChem CID 103487308) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate
PubChem CID103487308
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Nameethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C15H17ClN2O2S/c1-2-20-14(19)7-6-13-10-21-15(18-13)17-9-11-4-3-5-12(16)8-11/h3-5,8,10H,2,6-7,9H2,1H3,(H,17,18)
InChIKeyOPDNCHMTHQEZBB-UHFFFAOYSA-N
XLogP3.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(3-fluorophenyl)methylamino]-1,3-thiazol-4-yl]acetate
CID 80575641
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760
ethyl 3-[2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103486583
ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485969
ethyl 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103488356
ethyl 3-[2-(3-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486036
ethyl 3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]propanoate
CID 103486018
ethyl 3-[2-[2-(diethylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 103485900
ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 103486000
ethyl 3-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103488583
ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624281

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate (CID 103487308) is ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(NCc2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is OPDNCHMTHQEZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-2-20-14(19)7-6-13-10-21-15(18-13)17-9-11-4-3-5-12(16)8-11/h3-5,8,10H,2,6-7,9H2,1H3,(H,17,18).
What are the key properties of ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 324.83 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103487308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).