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

C16H17NO3S — CID 82428418

IUPAC(E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCc1nc(Cc2ccccc2OC)sc1/C=C/C(=O)O
InChIInChI=1S/C16H17NO3S/c1-3-12-14(8-9-16(18)19)21-15(17-12)10-11-6-4-5-7-13(11)20-2/h4-9H,3,10H2,1-2H3,(H,18,19)/b9-8+
InChIKeyYNQBBFNZIVUBLF-CMDGGOBGSA-N
MW303.38 g/mol
LogP3.40
Rot. Bonds6

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

(E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82428418) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82428418
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCc1nc(Cc2ccccc2OC)sc1/C=C/C(=O)O
InChIInChI=1S/C16H17NO3S/c1-3-12-14(8-9-16(18)19)21-15(17-12)10-11-6-4-5-7-13(11)20-2/h4-9H,3,10H2,1-2H3,(H,18,19)/b9-8+
InChIKeyYNQBBFNZIVUBLF-CMDGGOBGSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430387
(E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82440093
(E)-3-[2-(2-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430008
4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82227157
2-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 82428416
(E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82432592
[2-[(2-methoxyphenyl)methyl]-5-methyl-1,3-thiazol-4-yl]methanol
CID 117098962
2-[2-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661687
4-ethyl-5-[2-[(2-methoxyphenyl)methyl]-5-methyl-1,3-thiazol-4-yl]-1,3-thiazol-2-amine
CID 157374946
(E)-3-[2-amino-6-(butylamino)-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]prop-2-enoic acid
CID 134562936
(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430052
4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82154201

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82428418) is (E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid is CCc1nc(Cc2ccccc2OC)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is YNQBBFNZIVUBLF-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-12-14(8-9-16(18)19)21-15(17-12)10-11-6-4-5-7-13(11)20-2/h4-9H,3,10H2,1-2H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82428418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).