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

C15H16ClNO2S — CID 103485381

IUPACethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(Cc2ccccc2Cl)n1
InChIInChI=1S/C15H16ClNO2S/c1-2-19-15(18)8-7-12-10-20-14(17-12)9-11-5-3-4-6-13(11)16/h3-6,10H,2,7-9H2,1H3
InChIKeyPVBPMBABTFOXEN-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.88
Rot. Bonds6

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

ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate (PubChem CID 103485381) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
PubChem CID103485381
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Nameethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(Cc2ccccc2Cl)n1
InChIInChI=1S/C15H16ClNO2S/c1-2-19-15(18)8-7-12-10-20-14(17-12)9-11-5-3-4-6-13(11)16/h3-6,10H,2,7-9H2,1H3
InChIKeyPVBPMBABTFOXEN-UHFFFAOYSA-N
XLogP3.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 103485505
methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 107039673
ethyl 3-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485447
ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
CID 103485384
ethyl 3-[2-(3-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486036
ethyl 3-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 103485086
ethyl 2-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]acetate
CID 80574337
ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 107376342
ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 103485341
ethyl 3-[2-[(4-methyl-2-oxo-1-pyridinyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 84566781
ethyl 3-[2-(5-chloro-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]propanoate
CID 107124580
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate (CID 103485381) is ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(Cc2ccccc2Cl)n1.
What is the InChIKey of ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate?
The InChIKey is PVBPMBABTFOXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-2-19-15(18)8-7-12-10-20-14(17-12)9-11-5-3-4-6-13(11)16/h3-6,10H,2,7-9H2,1H3.
What are the key properties of ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate has a molecular weight of 309.82 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103485381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).