(E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid

C13H10FNO3S — CID 107692332

IUPAC(E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2cscn2)c(F)c1
InChIInChI=1S/C13H10FNO3S/c14-11-5-9(2-4-13(16)17)1-3-12(11)18-6-10-7-19-8-15-10/h1-5,7-8H,6H2,(H,16,17)/b4-2+
InChIKeyTWOYFXSPKYFHID-DUXPYHPUSA-N
MW279.29 g/mol
LogP2.96
Rot. Bonds5

About (E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 107692332) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID107692332
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Name(E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2cscn2)c(F)c1
InChIInChI=1S/C13H10FNO3S/c14-11-5-9(2-4-13(16)17)1-3-12(11)18-6-10-7-19-8-15-10/h1-5,7-8H,6H2,(H,16,17)/b4-2+
InChIKeyTWOYFXSPKYFHID-DUXPYHPUSA-N
XLogP2.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.96
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-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid (CID 107692332) is (E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCc2cscn2)c(F)c1.
What is the InChIKey of (E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is TWOYFXSPKYFHID-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H10FNO3S/c14-11-5-9(2-4-13(16)17)1-3-12(11)18-6-10-7-19-8-15-10/h1-5,7-8H,6H2,(H,16,17)/b4-2+.
What are the key properties of (E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 279.29 g/mol, XLogP of 2.96, 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-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107692332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).