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

C12H15NS — CID 89217479

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole
SMILESC=C/C=C(\C=C/C)c1nc(C)sc1C
InChIInChI=1S/C12H15NS/c1-5-7-11(8-6-2)12-9(3)14-10(4)13-12/h5-8H,1H2,2-4H3/b8-6-,11-7+
InChIKeyHIPIUCOKRRFZRC-FAWHLJIPSA-N
MW205.33 g/mol
LogP3.91
Rot. Bonds3

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

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole (PubChem CID 89217479) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole
PubChem CID89217479
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole
SMILESC=C/C=C(\C=C/C)c1nc(C)sc1C
InChIInChI=1S/C12H15NS/c1-5-7-11(8-6-2)12-9(3)14-10(4)13-12/h5-8H,1H2,2-4H3/b8-6-,11-7+
InChIKeyHIPIUCOKRRFZRC-FAWHLJIPSA-N
XLogP3.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Bicyclo[2.2.0]hexa-1(4),2,5-trienyl)-4,5-dimethyl-1,3-thiazole
CID 56976761
4-[(2Z,4E)-6-fluorohepta-2,4-dien-4-yl]-2-methyl-1,3-thiazole
CID 89341027
4-But-2-en-2-yl-5-methyl-2-(trifluoromethyl)-1,3-thiazole
CID 123848288
5-(4-Fluorocyclohexa-1,3-dien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 142201052
5-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 142201053
5-(3-Fluorocyclohexa-1,3-dien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 142201079
4-[(2E,4Z,6Z)-6-fluoronona-2,4,6-trien-3-yl]-2,5-dimethyl-1,3-thiazole
CID 142516310
4-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-2,5-dimethyl-1,3-thiazole
CID 145509630
4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole
CID 155216927
4-[(1Z)-3-fluorobuta-1,3-dienyl]-2-iodo-5-methyl-1,3-thiazole
CID 163757497
5-(4,5-Difluorocyclohexa-1,3-dien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 163831930
5-(6-Fluorocyclohexa-1,5-dien-1-yl)-2,4-dimethyl-1,3-thiazole
CID 163878476

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole (CID 89217479) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole is C=C/C=C(\C=C/C)c1nc(C)sc1C.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole?
The InChIKey is HIPIUCOKRRFZRC-FAWHLJIPSA-N. The full InChI is InChI=1S/C12H15NS/c1-5-7-11(8-6-2)12-9(3)14-10(4)13-12/h5-8H,1H2,2-4H3/b8-6-,11-7+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole has a molecular weight of 205.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 89217479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).