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

C16H17NO3S — CID 76908882

IUPAC3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid
SMILESCc1ncsc1CCOCc1ccccc1C=CC(=O)O
InChIInChI=1S/C16H17NO3S/c1-12-15(21-11-17-12)8-9-20-10-14-5-3-2-4-13(14)6-7-16(18)19/h2-7,11H,8-10H2,1H3,(H,18,19)
InChIKeyHHCDJWUTUIJOTP-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.31
Rot. Bonds7

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

3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid (PubChem CID 76908882) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid
PubChem CID76908882
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid
SMILESCc1ncsc1CCOCc1ccccc1C=CC(=O)O
InChIInChI=1S/C16H17NO3S/c1-12-15(21-11-17-12)8-9-20-10-14-5-3-2-4-13(14)6-7-16(18)19/h2-7,11H,8-10H2,1H3,(H,18,19)
InChIKeyHHCDJWUTUIJOTP-UHFFFAOYSA-N
XLogP3.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76933375
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid
CID 76940783
(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid
CID 103404278
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one
CID 62030778
4-methyl-5-[2-[(E)-3-phenylprop-2-enoxy]ethyl]-1,3-thiazole
CID 21299291
3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908599
2-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethoxy]benzoic acid
CID 43532271
3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908529
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]pyridine-2-carboximidamide
CID 62893551
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoic acid
CID 65444170
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid (CID 76908882) is 3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid is Cc1ncsc1CCOCc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is HHCDJWUTUIJOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-12-15(21-11-17-12)8-9-20-10-14-5-3-2-4-13(14)6-7-16(18)19/h2-7,11H,8-10H2,1H3,(H,18,19).
What are the key properties of 3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid?
3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).