3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole

C10H11NS — CID 130253377

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole
SMILESC=C/C=C\C=C(/C)c1ccsn1
InChIInChI=1S/C10H11NS/c1-3-4-5-6-9(2)10-7-8-12-11-10/h3-8H,1H2,2H3/b5-4-,9-6+
InChIKeyZVAYQXODUAMTGZ-KMOPYBJPSA-N
MW177.27 g/mol
LogP3.29
Rot. Bonds3

About 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole

3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole (PubChem CID 130253377) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole
PubChem CID130253377
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole
SMILESC=C/C=C\C=C(/C)c1ccsn1
InChIInChI=1S/C10H11NS/c1-3-4-5-6-9(2)10-7-8-12-11-10/h3-8H,1H2,2H3/b5-4-,9-6+
InChIKeyZVAYQXODUAMTGZ-KMOPYBJPSA-N
XLogP3.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole (CID 130253377) is 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole is C=C/C=C\C=C(/C)c1ccsn1.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole?
The InChIKey is ZVAYQXODUAMTGZ-KMOPYBJPSA-N. The full InChI is InChI=1S/C10H11NS/c1-3-4-5-6-9(2)10-7-8-12-11-10/h3-8H,1H2,2H3/b5-4-,9-6+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole?
3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole has a molecular weight of 177.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,2-thiazole is sourced from PubChem (CID 130253377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).