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

C14H12FNO3S — CID 115957004

IUPAC(E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ncc(COc2c(F)cccc2/C=C/C(=O)O)s1
InChIInChI=1S/C14H12FNO3S/c1-9-16-7-11(20-9)8-19-14-10(5-6-13(17)18)3-2-4-12(14)15/h2-7H,8H2,1H3,(H,17,18)/b6-5+
InChIKeyLLKFKTKITUIUGQ-AATRIKPKSA-N
MW293.32 g/mol
LogP3.27
Rot. Bonds5

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

(E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 115957004) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is (E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID115957004
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name(E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ncc(COc2c(F)cccc2/C=C/C(=O)O)s1
InChIInChI=1S/C14H12FNO3S/c1-9-16-7-11(20-9)8-19-14-10(5-6-13(17)18)3-2-4-12(14)15/h2-7H,8H2,1H3,(H,17,18)/b6-5+
InChIKeyLLKFKTKITUIUGQ-AATRIKPKSA-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-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid (CID 115957004) is (E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid is Cc1ncc(COc2c(F)cccc2/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is LLKFKTKITUIUGQ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-9-16-7-11(20-9)8-19-14-10(5-6-13(17)18)3-2-4-12(14)15/h2-7H,8H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-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-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115957004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).