3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane

C17H33NS — CID 143625191

IUPAC3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane
SMILESCC.CC.CC/C=C\C=C(/CC)C1SC=C(C)N1C
InChIInChI=1S/C13H21NS.2C2H6/c1-5-7-8-9-12(6-2)13-14(4)11(3)10-15-13;2*1-2/h7-10,13H,5-6H2,1-4H3;2*1-2H3/b8-7-,12-9+;;
InChIKeyFUENXOZOCQUIPR-WZSWQXIASA-N
MW283.53 g/mol
LogP6.21
Rot. Bonds4

About 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane

3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane (PubChem CID 143625191) has the molecular formula C17H33NS and a molecular weight of 283.53 g/mol. Its IUPAC name is 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane.

Molecular Properties

Compound Name3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane
PubChem CID143625191
Molecular FormulaC17H33NS
Molecular Weight283.53 g/mol
Exact Mass283.23
IUPAC Name3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane
SMILESCC.CC.CC/C=C\C=C(/CC)C1SC=C(C)N1C
InChIInChI=1S/C13H21NS.2C2H6/c1-5-7-8-9-12(6-2)13-14(4)11(3)10-15-13;2*1-2/h7-10,13H,5-6H2,1-4H3;2*1-2H3/b8-7-,12-9+;;
InChIKeyFUENXOZOCQUIPR-WZSWQXIASA-N
XLogP6.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.53
LogP ≤ 56.21
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 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane?
The IUPAC name of 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane (CID 143625191) is 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane.
What is the SMILES notation for 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane?
The canonical SMILES for 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane is CC.CC.CC/C=C\C=C(/CC)C1SC=C(C)N1C.
What is the InChIKey of 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane?
The InChIKey is FUENXOZOCQUIPR-WZSWQXIASA-N. The full InChI is InChI=1S/C13H21NS.2C2H6/c1-5-7-8-9-12(6-2)13-14(4)11(3)10-15-13;2*1-2/h7-10,13H,5-6H2,1-4H3;2*1-2H3/b8-7-,12-9+;;.
What are the key properties of 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane?
3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane has a molecular weight of 283.53 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane is sourced from PubChem (CID 143625191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).