3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid

C16H16N2O4S — CID 97464268

IUPAC3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
SMILESCNC(=O)c1cnc(/C=C\c2cccc(OCCC(=O)O)c2)s1
InChIInChI=1S/C16H16N2O4S/c1-17-16(21)13-10-18-14(23-13)6-5-11-3-2-4-12(9-11)22-8-7-15(19)20/h2-6,9-10H,7-8H2,1H3,(H,17,21)(H,19,20)/b6-5-
InChIKeyHPAOBLWJONYSBI-WAYWQWQTSA-N
MW332.38 g/mol
LogP2.53
Rot. Bonds7

About 3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid

3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid (PubChem CID 97464268) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
PubChem CID97464268
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
SMILESCNC(=O)c1cnc(/C=C\c2cccc(OCCC(=O)O)c2)s1
InChIInChI=1S/C16H16N2O4S/c1-17-16(21)13-10-18-14(23-13)6-5-11-3-2-4-12(9-11)22-8-7-15(19)20/h2-6,9-10H,7-8H2,1H3,(H,17,21)(H,19,20)/b6-5-
InChIKeyHPAOBLWJONYSBI-WAYWQWQTSA-N
XLogP2.53
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
CID 97464267
2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]ethenyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 76879171
(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
CID 95156840
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
3-[3-[(1R)-1-hydroxyethyl]phenoxy]-N-methylpropanamide
CID 63365492
3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid
CID 51099531
3-[3-[3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid
CID 75941447
N-methyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-5-carboxamide
CID 75535793
4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
CID 10019718
3-(3-ethylphenoxy)-N-methylpropanamide
CID 64763281
3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52794052
3-[3-(ethylaminomethyl)phenoxy]-N-methylpropanamide
CID 62324546

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid?
The IUPAC name of 3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid (CID 97464268) is 3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid is CNC(=O)c1cnc(/C=C\c2cccc(OCCC(=O)O)c2)s1.
What is the InChIKey of 3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid?
The InChIKey is HPAOBLWJONYSBI-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-17-16(21)13-10-18-14(23-13)6-5-11-3-2-4-12(9-11)22-8-7-15(19)20/h2-6,9-10H,7-8H2,1H3,(H,17,21)(H,19,20)/b6-5-.
What are the key properties of 3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid?
3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid has a molecular weight of 332.38 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid is sourced from PubChem (CID 97464268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).