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

C10H13NO3S — CID 76940783

IUPAC4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid
SMILESCc1ncsc1CCOCC=CC(=O)O
InChIInChI=1S/C10H13NO3S/c1-8-9(15-7-11-8)4-6-14-5-2-3-10(12)13/h2-3,7H,4-6H2,1H3,(H,12,13)
InChIKeyJBTRWTXOCZSYHF-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.65
Rot. Bonds6

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

4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid (PubChem CID 76940783) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid.

Molecular Properties

Compound Name4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid
PubChem CID76940783
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid
SMILESCc1ncsc1CCOCC=CC(=O)O
InChIInChI=1S/C10H13NO3S/c1-8-9(15-7-11-8)4-6-14-5-2-3-10(12)13/h2-3,7H,4-6H2,1H3,(H,12,13)
InChIKeyJBTRWTXOCZSYHF-UHFFFAOYSA-N
XLogP1.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.65
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

4-methyl-5-[2-[(E)-3-phenylprop-2-enoxy]ethyl]-1,3-thiazole
CID 21299291
3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid
CID 76908882
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoic acid
CID 65444170
4-methyl-5-[2-[6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]hexoxy]ethyl]-1,3-thiazole
CID 11474127
methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate
CID 81091489
2-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethoxy]benzoic acid
CID 43532271
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
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]-1-phenylbutan-1-one
CID 62030778
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile
CID 24697504
O-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]hydroxylamine
CID 11228942
2-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]propanoic acid
CID 105344837

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid?
The IUPAC name of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid (CID 76940783) is 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid.
What is the SMILES notation for 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid?
The canonical SMILES for 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid is Cc1ncsc1CCOCC=CC(=O)O.
What is the InChIKey of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid?
The InChIKey is JBTRWTXOCZSYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8-9(15-7-11-8)4-6-14-5-2-3-10(12)13/h2-3,7H,4-6H2,1H3,(H,12,13).
What are the key properties of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid?
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid is sourced from PubChem (CID 76940783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).