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

C13H21NS — CID 143625192

IUPAC3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole
SMILESCC/C=C\C=C(/CC)C1SC=C(C)N1C
InChIInChI=1S/C13H21NS/c1-5-7-8-9-12(6-2)13-14(4)11(3)10-15-13/h7-10,13H,5-6H2,1-4H3/b8-7-,12-9+
InChIKeyHMWNFVBDOTVKKC-HVTAIUIQSA-N
MW223.38 g/mol
LogP4.16
Rot. Bonds4

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

3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole (PubChem CID 143625192) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole.

Molecular Properties

Compound Name3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole
PubChem CID143625192
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole
SMILESCC/C=C\C=C(/CC)C1SC=C(C)N1C
InChIInChI=1S/C13H21NS/c1-5-7-8-9-12(6-2)13-14(4)11(3)10-15-13/h7-10,13H,5-6H2,1-4H3/b8-7-,12-9+
InChIKeyHMWNFVBDOTVKKC-HVTAIUIQSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.16
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?
The IUPAC name of 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole (CID 143625192) is 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole.
What is the SMILES notation for 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole?
The canonical SMILES for 3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole is 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?
The InChIKey is HMWNFVBDOTVKKC-HVTAIUIQSA-N. The full InChI is InChI=1S/C13H21NS/c1-5-7-8-9-12(6-2)13-14(4)11(3)10-15-13/h7-10,13H,5-6H2,1-4H3/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?
3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole has a molecular weight of 223.38 g/mol, XLogP of 4.16, 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 is sourced from PubChem (CID 143625192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).