3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid

C15H14BrNO3S — CID 76933375

IUPAC3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1ncsc1CCOc1c(Br)cccc1C=CC(=O)O
InChIInChI=1S/C15H14BrNO3S/c1-10-13(21-9-17-10)7-8-20-15-11(5-6-14(18)19)3-2-4-12(15)16/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyKBOVUBOZWKIDTN-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.93
Rot. Bonds6

About 3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid

3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76933375) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID76933375
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1ncsc1CCOc1c(Br)cccc1C=CC(=O)O
InChIInChI=1S/C15H14BrNO3S/c1-10-13(21-9-17-10)7-8-20-15-11(5-6-14(18)19)3-2-4-12(15)16/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyKBOVUBOZWKIDTN-UHFFFAOYSA-N
XLogP3.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.93
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-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid
CID 76908882
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003833
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
3-ethoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde
CID 62070822
3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
5-[2-[(3-bromo-2-pyridinyl)oxy]ethyl]-4-methyl-1,3-thiazole
CID 61373558

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid (CID 76933375) is 3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid is Cc1ncsc1CCOc1c(Br)cccc1C=CC(=O)O.
What is the InChIKey of 3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is KBOVUBOZWKIDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-10-13(21-9-17-10)7-8-20-15-11(5-6-14(18)19)3-2-4-12(15)16/h2-6,9H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 368.25 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76933375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).