2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole

C11H13NS — CID 143468750

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole
SMILESC=C/C(=C\C=C/C)c1nc(C)cs1
InChIInChI=1S/C11H13NS/c1-4-6-7-10(5-2)11-12-9(3)8-13-11/h4-8H,2H2,1,3H3/b6-4-,10-7+
InChIKeyRFKDVXLPMQNJPK-BSAFSDHNSA-N
MW191.30 g/mol
LogP3.60
Rot. Bonds3

About 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole

2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole (PubChem CID 143468750) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole
PubChem CID143468750
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole
SMILESC=C/C(=C\C=C/C)c1nc(C)cs1
InChIInChI=1S/C11H13NS/c1-4-6-7-10(5-2)11-12-9(3)8-13-11/h4-8H,2H2,1,3H3/b6-4-,10-7+
InChIKeyRFKDVXLPMQNJPK-BSAFSDHNSA-N
XLogP3.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.60
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 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole (CID 143468750) is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole is C=C/C(=C\C=C/C)c1nc(C)cs1.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole?
The InChIKey is RFKDVXLPMQNJPK-BSAFSDHNSA-N. The full InChI is InChI=1S/C11H13NS/c1-4-6-7-10(5-2)11-12-9(3)8-13-11/h4-8H,2H2,1,3H3/b6-4-,10-7+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole?
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole has a molecular weight of 191.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 143468750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).