2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid

C17H17NO4S — CID 6447751

IUPAC2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
SMILESC=CCOc1ccc(/C=C/c2nc(CC(=O)O)cs2)cc1OC
InChIInChI=1S/C17H17NO4S/c1-3-8-22-14-6-4-12(9-15(14)21-2)5-7-16-18-13(11-23-16)10-17(19)20/h3-7,9,11H,1,8,10H2,2H3,(H,19,20)/b7-5+
InChIKeyUTILCFGNDYJVKB-FNORWQNLSA-N
MW331.39 g/mol
LogP3.51
Rot. Bonds8

About 2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 6447751) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID6447751
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
SMILESC=CCOc1ccc(/C=C/c2nc(CC(=O)O)cs2)cc1OC
InChIInChI=1S/C17H17NO4S/c1-3-8-22-14-6-4-12(9-15(14)21-2)5-7-16-18-13(11-23-16)10-17(19)20/h3-7,9,11H,1,8,10H2,2H3,(H,19,20)/b7-5+
InChIKeyUTILCFGNDYJVKB-FNORWQNLSA-N
XLogP3.51
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.51
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-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid (CID 6447751) is 2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid is C=CCOc1ccc(/C=C/c2nc(CC(=O)O)cs2)cc1OC.
What is the InChIKey of 2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is UTILCFGNDYJVKB-FNORWQNLSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-3-8-22-14-6-4-12(9-15(14)21-2)5-7-16-18-13(11-23-16)10-17(19)20/h3-7,9,11H,1,8,10H2,2H3,(H,19,20)/b7-5+.
What are the key properties of 2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 331.39 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 6447751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).