2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid

C19H15FN2O3S — CID 144751413

IUPAC2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESC=C(/C=C\C(=C(/C)C#N)c1cc(OC)ccc1F)c1ncc(C(=O)O)s1
InChIInChI=1S/C19H15FN2O3S/c1-11(18-22-10-17(26-18)19(23)24)4-6-14(12(2)9-21)15-8-13(25-3)5-7-16(15)20/h4-8,10H,1H2,2-3H3,(H,23,24)/b6-4-,14-12-
InChIKeyBIUWVFYKHIVEEV-GCCOKGQRSA-N
MW370.41 g/mol
LogP4.56
Rot. Bonds6

About 2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid

2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 144751413) has the molecular formula C19H15FN2O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID144751413
Molecular FormulaC19H15FN2O3S
Molecular Weight370.41 g/mol
Exact Mass370.08
IUPAC Name2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESC=C(/C=C\C(=C(/C)C#N)c1cc(OC)ccc1F)c1ncc(C(=O)O)s1
InChIInChI=1S/C19H15FN2O3S/c1-11(18-22-10-17(26-18)19(23)24)4-6-14(12(2)9-21)15-8-13(25-3)5-7-16(15)20/h4-8,10H,1H2,2-3H3,(H,23,24)/b6-4-,14-12-
InChIKeyBIUWVFYKHIVEEV-GCCOKGQRSA-N
XLogP4.56
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid (CID 144751413) is 2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid is C=C(/C=C\C(=C(/C)C#N)c1cc(OC)ccc1F)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is BIUWVFYKHIVEEV-GCCOKGQRSA-N. The full InChI is InChI=1S/C19H15FN2O3S/c1-11(18-22-10-17(26-18)19(23)24)4-6-14(12(2)9-21)15-8-13(25-3)5-7-16(15)20/h4-8,10H,1H2,2-3H3,(H,23,24)/b6-4-,14-12-.
What are the key properties of 2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid?
2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5Z)-6-cyano-5-(2-fluoro-5-methoxyphenyl)hepta-1,3,5-trien-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 144751413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).