(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid

C16H17NO3S — CID 82430052

IUPAC(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCOc1cccc(-c2nc(CC)c(/C=C/C(=O)O)s2)c1
InChIInChI=1S/C16H17NO3S/c1-3-13-14(8-9-15(18)19)21-16(17-13)11-6-5-7-12(10-11)20-4-2/h5-10H,3-4H2,1-2H3,(H,18,19)/b9-8+
InChIKeyDWSQOOSSQTUSPW-CMDGGOBGSA-N
MW303.38 g/mol
LogP3.87
Rot. Bonds6

About (E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82430052) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82430052
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCOc1cccc(-c2nc(CC)c(/C=C/C(=O)O)s2)c1
InChIInChI=1S/C16H17NO3S/c1-3-13-14(8-9-15(18)19)21-16(17-13)11-6-5-7-12(10-11)20-4-2/h5-10H,3-4H2,1-2H3,(H,18,19)/b9-8+
InChIKeyDWSQOOSSQTUSPW-CMDGGOBGSA-N
XLogP3.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(2-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430008
4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 98028668
1-[4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]ethanone
CID 82437284
4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987863
(E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 116886491
4-ethyl-2-[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683034
(E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82428418
2-[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 94707671
(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82518392
(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430387
(2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid
CID 39375998
(E)-4-(3-ethoxyphenoxy)but-2-enoic acid
CID 62341931

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82430052) is (E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid is CCOc1cccc(-c2nc(CC)c(/C=C/C(=O)O)s2)c1.
What is the InChIKey of (E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is DWSQOOSSQTUSPW-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-13-14(8-9-15(18)19)21-16(17-13)11-6-5-7-12(10-11)20-4-2/h5-10H,3-4H2,1-2H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82430052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).