2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid

C16H15NO4S — CID 6447740

IUPAC2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCOc1ccc(/C=C/c2nc(C(=O)O)cs2)cc1OC
InChIInChI=1S/C16H15NO4S/c1-3-8-21-13-6-4-11(9-14(13)20-2)5-7-15-17-12(10-22-15)16(18)19/h3-7,9-10H,1,8H2,2H3,(H,18,19)/b7-5+
InChIKeyBOCWELTWPFMQEX-FNORWQNLSA-N
MW317.37 g/mol
LogP3.59
Rot. Bonds7

About 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid

2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 6447740) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID6447740
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCOc1ccc(/C=C/c2nc(C(=O)O)cs2)cc1OC
InChIInChI=1S/C16H15NO4S/c1-3-8-21-13-6-4-11(9-14(13)20-2)5-7-15-17-12(10-22-15)16(18)19/h3-7,9-10H,1,8H2,2H3,(H,18,19)/b7-5+
InChIKeyBOCWELTWPFMQEX-FNORWQNLSA-N
XLogP3.59
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid (CID 6447740) is 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid is C=CCOc1ccc(/C=C/c2nc(C(=O)O)cs2)cc1OC.
What is the InChIKey of 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BOCWELTWPFMQEX-FNORWQNLSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-3-8-21-13-6-4-11(9-14(13)20-2)5-7-15-17-12(10-22-15)16(18)19/h3-7,9-10H,1,8H2,2H3,(H,18,19)/b7-5+.
What are the key properties of 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 6447740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).