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

C14H12FNO3S — CID 107699546

IUPAC(E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ncc(COc2ccc(F)cc2/C=C/C(=O)O)s1
InChIInChI=1S/C14H12FNO3S/c1-9-16-7-12(20-9)8-19-13-4-3-11(15)6-10(13)2-5-14(17)18/h2-7H,8H2,1H3,(H,17,18)/b5-2+
InChIKeyVXJWUXOWFUKNNC-GORDUTHDSA-N
MW293.32 g/mol
LogP3.27
Rot. Bonds5

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

(E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 107699546) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID107699546
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name(E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ncc(COc2ccc(F)cc2/C=C/C(=O)O)s1
InChIInChI=1S/C14H12FNO3S/c1-9-16-7-12(20-9)8-19-13-4-3-11(15)6-10(13)2-5-14(17)18/h2-7H,8H2,1H3,(H,17,18)/b5-2+
InChIKeyVXJWUXOWFUKNNC-GORDUTHDSA-N
XLogP3.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid (CID 107699546) is (E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid is Cc1ncc(COc2ccc(F)cc2/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is VXJWUXOWFUKNNC-GORDUTHDSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-9-16-7-12(20-9)8-19-13-4-3-11(15)6-10(13)2-5-14(17)18/h2-7H,8H2,1H3,(H,17,18)/b5-2+.
What are the key properties of (E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107699546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).