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

C9H11NO2S — CID 82425570

IUPAC(E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCc1nc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C9H11NO2S/c1-3-8-10-6(2)7(13-8)4-5-9(11)12/h4-5H,3H2,1-2H3,(H,11,12)/b5-4+
InChIKeyNRYVXWLFINLPNM-SNAWJCMRSA-N
MW197.26 g/mol
LogP2.11
Rot. Bonds3

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

(E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 82425570) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID82425570
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCc1nc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C9H11NO2S/c1-3-8-10-6(2)7(13-8)4-5-9(11)12/h4-5H,3H2,1-2H3,(H,11,12)/b5-4+
InChIKeyNRYVXWLFINLPNM-SNAWJCMRSA-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

(2E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 57486043
(E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid
CID 134400205
2-Fluoro-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 79726817
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
(E)-4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one
CID 20155914
CID 53807152
CID 53807152
3-(2-Propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 53839096
1-(2,4-Dimethyl-5-thiazolyl)but-1-en-3-one
CID 54002730
(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
3-[2-(Propan-2-yl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 69474116

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 82425570) is (E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid is CCc1nc(C)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is NRYVXWLFINLPNM-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-3-8-10-6(2)7(13-8)4-5-9(11)12/h4-5H,3H2,1-2H3,(H,11,12)/b5-4+.
What are the key properties of (E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-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 (E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82425570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).