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

C9H9NO4S — CID 169460711

IUPAC3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCOC(=O)c1ncsc1C=CC(=O)O
InChIInChI=1S/C9H9NO4S/c1-2-14-9(13)8-6(15-5-10-8)3-4-7(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyXISBTBDRADQDJE-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.42
Rot. Bonds4

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

3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 169460711) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID169460711
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCOC(=O)c1ncsc1C=CC(=O)O
InChIInChI=1S/C9H9NO4S/c1-2-14-9(13)8-6(15-5-10-8)3-4-7(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyXISBTBDRADQDJE-UHFFFAOYSA-N
XLogP1.42
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 169460711) is 3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid is CCOC(=O)c1ncsc1C=CC(=O)O.
What is the InChIKey of 3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is XISBTBDRADQDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-2-14-9(13)8-6(15-5-10-8)3-4-7(11)12/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid?
3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 169460711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).