3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid

C9H11NO2S — CID 175507887

IUPAC3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESCCc1sc(C)nc1C=CC(=O)O
InChIInChI=1S/C9H11NO2S/c1-3-8-7(4-5-9(11)12)10-6(2)13-8/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyUNYXTROUSBKGIP-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.11
Rot. Bonds3

About 3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid

3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid (PubChem CID 175507887) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
PubChem CID175507887
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESCCc1sc(C)nc1C=CC(=O)O
InChIInChI=1S/C9H11NO2S/c1-3-8-7(4-5-9(11)12)10-6(2)13-8/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyUNYXTROUSBKGIP-UHFFFAOYSA-N
XLogP2.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid
CID 134400205
3-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
CID 79726915
(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
CID 131480242
(2E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 55255567
3-(2,4-Dimethylthiazol-5-yl)propenoic acid
CID 66913187
methyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 81605459
(E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82425570
3-(2,4-Dimethylthiazol-5-yl)propenoic acid methyl ester
CID 86586335
(E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 89115515
2-methyl-8H-cyclohepta[d][1,3]thiazole-5-carboxylic acid
CID 123214082
2-[(2,5-Dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid
CID 123786944
Methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate
CID 141037817

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid (CID 175507887) is 3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid is CCc1sc(C)nc1C=CC(=O)O.
What is the InChIKey of 3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The InChIKey is UNYXTROUSBKGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-3-8-7(4-5-9(11)12)10-6(2)13-8/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid has a molecular weight of 197.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 175507887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).