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

C16H17NO3S — CID 82432592

IUPAC(E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCc1nc(-c2ccccc2OC)sc1/C=C/C(=O)O
InChIInChI=1S/C16H17NO3S/c1-3-6-12-14(9-10-15(18)19)21-16(17-12)11-7-4-5-8-13(11)20-2/h4-5,7-10H,3,6H2,1-2H3,(H,18,19)/b10-9+
InChIKeyDFNKXXILYTXUJZ-MDZDMXLPSA-N
MW303.38 g/mol
LogP3.87
Rot. Bonds6

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

(E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82432592) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82432592
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCc1nc(-c2ccccc2OC)sc1/C=C/C(=O)O
InChIInChI=1S/C16H17NO3S/c1-3-6-12-14(9-10-15(18)19)21-16(17-12)11-7-4-5-8-13(11)20-2/h4-5,7-10H,3,6H2,1-2H3,(H,18,19)/b10-9+
InChIKeyDFNKXXILYTXUJZ-MDZDMXLPSA-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
(E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82428418
2-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]propan-2-amine
CID 82432590
2-(2-methoxyphenyl)-4-propyl-1,3-thiazole-5-carboximidamide
CID 82432584
2-[5-bromo-2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 84608421
2-(2-ethoxyphenyl)-4-propyl-1,3-thiazole-5-carbohydrazide
CID 82432610
[2-(2-ethoxyphenyl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 82432605
4-ethyl-2-(2-methoxyphenyl)-1,3-thiazole-5-carbothioamide
CID 82429979
(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430052
[2-(2-ethoxyphenyl)-4-propyl-1,3-thiazol-5-yl]methanethiol
CID 82432604
5-acetyl-2-(2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696093
[2-(2-methoxyphenyl)-5-phenyl-1,3-thiazol-4-yl]methanamine
CID 64717924

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82432592) is (E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid is CCCc1nc(-c2ccccc2OC)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is DFNKXXILYTXUJZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-6-12-14(9-10-15(18)19)21-16(17-12)11-7-4-5-8-13(11)20-2/h4-5,7-10H,3,6H2,1-2H3,(H,18,19)/b10-9+.
What are the key properties of (E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(2-methoxyphenyl)-4-propyl-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-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82432592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).