3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid

C16H19NO3S — CID 82428468

IUPAC3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCCc1nc(Cc2ccc(OC)cc2)sc1CCC(=O)O
InChIInChI=1S/C16H19NO3S/c1-3-13-14(8-9-16(18)19)21-15(17-13)10-11-4-6-12(20-2)7-5-11/h4-7H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyVXEBYFHLDAWSDB-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.32
Rot. Bonds7

About 3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid

3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82428468) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID82428468
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCCc1nc(Cc2ccc(OC)cc2)sc1CCC(=O)O
InChIInChI=1S/C16H19NO3S/c1-3-13-14(8-9-16(18)19)21-15(17-13)10-11-4-6-12(20-2)7-5-11/h4-7H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyVXEBYFHLDAWSDB-UHFFFAOYSA-N
XLogP3.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]methanamine
CID 82428463
3-[2-(4-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid
CID 82432663
3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94761129
4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82154201
1-[2-[(4-methoxyphenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368265
1-[4-ethyl-2-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82429925
4-ethyl-2-[(4-methoxy-2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969621
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
[2-[(4-chlorophenyl)methyl]-5-ethyl-1,3-thiazol-4-yl]methanol
CID 117099022
3-(4-ethyl-2-pyridin-2-yl-1,3-thiazol-5-yl)propanoic acid
CID 82428678
3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
CID 82154423
3-[4-(methoxymethyl)-2-(2-methylpropyl)-1,3-thiazol-5-yl]propanoic acid
CID 82440885

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid (CID 82428468) is 3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid is CCc1nc(Cc2ccc(OC)cc2)sc1CCC(=O)O.
What is the InChIKey of 3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is VXEBYFHLDAWSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-13-14(8-9-16(18)19)21-15(17-13)10-11-4-6-12(20-2)7-5-11/h4-7H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid?
3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82428468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).