(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid

C13H10BrNO3S — CID 112641183

IUPAC(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Br)c1OCc1cncs1
InChIInChI=1S/C13H10BrNO3S/c14-11-3-1-2-9(4-5-12(16)17)13(11)18-7-10-6-15-8-19-10/h1-6,8H,7H2,(H,16,17)/b5-4+
InChIKeyFTSZJEDJAOBAMU-SNAWJCMRSA-N
MW340.20 g/mol
LogP3.58
Rot. Bonds5

About (E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 112641183) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is (E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID112641183
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Name(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Br)c1OCc1cncs1
InChIInChI=1S/C13H10BrNO3S/c14-11-3-1-2-9(4-5-12(16)17)13(11)18-7-10-6-15-8-19-10/h1-6,8H,7H2,(H,16,17)/b5-4+
InChIKeyFTSZJEDJAOBAMU-SNAWJCMRSA-N
XLogP3.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.58
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-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 112640727
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[3-bromo-2-[(3-chloro-4-pyridinyl)methoxy]phenyl]prop-2-enoic acid
CID 77075478
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-bromo-2-(1,3-thiazol-5-ylmethoxy)aniline
CID 112640206
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76933375
(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 112641188
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098544
(E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 115979059

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid (CID 112641183) is (E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(Br)c1OCc1cncs1.
What is the InChIKey of (E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is FTSZJEDJAOBAMU-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c14-11-3-1-2-9(4-5-12(16)17)13(11)18-7-10-6-15-8-19-10/h1-6,8H,7H2,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 340.20 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 112641183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).