4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid

C16H19NO3S — CID 82154201

IUPAC4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1cc(Cc2nc(CC)c(C(=O)O)s2)ccc1OC
InChIInChI=1S/C16H19NO3S/c1-4-11-8-10(6-7-13(11)20-3)9-14-17-12(5-2)15(21-14)16(18)19/h6-8H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyTXFFQAFYRPETMT-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.57
Rot. Bonds6

About 4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 82154201) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID82154201
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1cc(Cc2nc(CC)c(C(=O)O)s2)ccc1OC
InChIInChI=1S/C16H19NO3S/c1-4-11-8-10(6-7-13(11)20-3)9-14-17-12(5-2)15(21-14)16(18)19/h6-8H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyTXFFQAFYRPETMT-UHFFFAOYSA-N
XLogP3.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154226
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
4-ethyl-2-[(4-methoxy-2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969621
2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359522
4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82227157
4-ethyl-2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
CID 20987877
4-ethyl-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 83971326
2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154835
2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde
CID 95467468
2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154844
3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82428468
4-ethyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 19885472

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 82154201) is 4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid is CCc1cc(Cc2nc(CC)c(C(=O)O)s2)ccc1OC.
What is the InChIKey of 4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is TXFFQAFYRPETMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-11-8-10(6-7-13(11)20-3)9-14-17-12(5-2)15(21-14)16(18)19/h6-8H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of 4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82154201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).