methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate

C16H17NO2S — CID 170775676

IUPACmethyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(/C=C(\C)c2ccccc2)n1
InChIInChI=1S/C16H17NO2S/c1-12(13-6-4-3-5-7-13)10-15-17-14(11-20-15)8-9-16(18)19-2/h3-7,10-11H,8-9H2,1-2H3/b12-10+
InChIKeyBHRVHUMEXZQCAT-ZRDIBKRKSA-N
MW287.38 g/mol
LogP3.81
Rot. Bonds5

About methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate (PubChem CID 170775676) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate
PubChem CID170775676
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namemethyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(/C=C(\C)c2ccccc2)n1
InChIInChI=1S/C16H17NO2S/c1-12(13-6-4-3-5-7-13)10-15-17-14(11-20-15)8-9-16(18)19-2/h3-7,10-11H,8-9H2,1-2H3/b12-10+
InChIKeyBHRVHUMEXZQCAT-ZRDIBKRKSA-N
XLogP3.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040420
methyl 3-[2-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 107039676
methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039928
methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 107039787
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-(N-ethyl-3-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107040080
methyl 3-[2-[methyl(propyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039998
methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
CID 107039611
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039847

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate (CID 170775676) is methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(/C=C(\C)c2ccccc2)n1.
What is the InChIKey of methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate?
The InChIKey is BHRVHUMEXZQCAT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12(13-6-4-3-5-7-13)10-15-17-14(11-20-15)8-9-16(18)19-2/h3-7,10-11H,8-9H2,1-2H3/b12-10+.
What are the key properties of methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate has a molecular weight of 287.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(E)-2-phenylprop-1-enyl]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 170775676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).