(E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide

C10H12N2O2S — CID 134355123

IUPAC(E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide
SMILESNC(=O)/C=C/C(=O)CCCc1nccs1
InChIInChI=1S/C10H12N2O2S/c11-9(14)5-4-8(13)2-1-3-10-12-6-7-15-10/h4-7H,1-3H2,(H2,11,14)/b5-4+
InChIKeyHCWQHLIXVRRNOO-SNAWJCMRSA-N
MW224.29 g/mol
LogP1.08
Rot. Bonds6

About (E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide

(E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide (PubChem CID 134355123) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is (E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide.

Molecular Properties

Compound Name(E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide
PubChem CID134355123
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Name(E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide
SMILESNC(=O)/C=C/C(=O)CCCc1nccs1
InChIInChI=1S/C10H12N2O2S/c11-9(14)5-4-8(13)2-1-3-10-12-6-7-15-10/h4-7H,1-3H2,(H2,11,14)/b5-4+
InChIKeyHCWQHLIXVRRNOO-SNAWJCMRSA-N
XLogP1.08
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide?
The IUPAC name of (E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide (CID 134355123) is (E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide.
What is the SMILES notation for (E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide?
The canonical SMILES for (E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide is NC(=O)/C=C/C(=O)CCCc1nccs1.
What is the InChIKey of (E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide?
The InChIKey is HCWQHLIXVRRNOO-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12N2O2S/c11-9(14)5-4-8(13)2-1-3-10-12-6-7-15-10/h4-7H,1-3H2,(H2,11,14)/b5-4+.
What are the key properties of (E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide?
(E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide has a molecular weight of 224.29 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-7-(1,3-thiazol-2-yl)hept-2-enamide is sourced from PubChem (CID 134355123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).