3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid

C13H10FNO3S — CID 76990361

IUPAC3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1Cn1ccsc1=O
InChIInChI=1S/C13H10FNO3S/c14-11-3-1-10(8-15-5-6-19-13(15)18)9(7-11)2-4-12(16)17/h1-7H,8H2,(H,16,17)
InChIKeyYCWCMEJTWLXGBI-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.19
Rot. Bonds4

About 3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid

3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76990361) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76990361
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Name3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1Cn1ccsc1=O
InChIInChI=1S/C13H10FNO3S/c14-11-3-1-10(8-15-5-6-19-13(15)18)9(7-11)2-4-12(16)17/h1-7H,8H2,(H,16,17)
InChIKeyYCWCMEJTWLXGBI-UHFFFAOYSA-N
XLogP2.19
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.19
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

3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 77065452
3-[(2,5-difluorophenyl)methyl]-1,3-thiazol-2-one
CID 115659281
3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037676
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375365
3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 55206177
(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 109375516
3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 79468265
3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76909432
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 114799693
(E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid
CID 43313206

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid (CID 76990361) is 3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)ccc1Cn1ccsc1=O.
What is the InChIKey of 3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is YCWCMEJTWLXGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c14-11-3-1-10(8-15-5-6-19-13(15)18)9(7-11)2-4-12(16)17/h1-7H,8H2,(H,16,17).
What are the key properties of 3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 279.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76990361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).