[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate

C10H10N2O2S — CID 44521938

IUPAC[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate
SMILESC#CCCC(=O)O/N=C(\C)c1nccs1
InChIInChI=1S/C10H10N2O2S/c1-3-4-5-9(13)14-12-8(2)10-11-6-7-15-10/h1,6-7H,4-5H2,2H3/b12-8+
InChIKeyKVAHEXIHNVKUMO-XYOKQWHBSA-N
MW222.27 g/mol
LogP1.82
Rot. Bonds4

About [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate

[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate (PubChem CID 44521938) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate.

Molecular Properties

Compound Name[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate
PubChem CID44521938
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate
SMILESC#CCCC(=O)O/N=C(\C)c1nccs1
InChIInChI=1S/C10H10N2O2S/c1-3-4-5-9(13)14-12-8(2)10-11-6-7-15-10/h1,6-7H,4-5H2,2H3/b12-8+
InChIKeyKVAHEXIHNVKUMO-XYOKQWHBSA-N
XLogP1.82
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate?
The IUPAC name of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate (CID 44521938) is [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate.
What is the SMILES notation for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate?
The canonical SMILES for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate is C#CCCC(=O)O/N=C(\C)c1nccs1.
What is the InChIKey of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate?
The InChIKey is KVAHEXIHNVKUMO-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-3-4-5-9(13)14-12-8(2)10-11-6-7-15-10/h1,6-7H,4-5H2,2H3/b12-8+.
What are the key properties of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate?
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate has a molecular weight of 222.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] pent-4-ynoate is sourced from PubChem (CID 44521938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).