2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole

C13H15NS — CID 142146926

IUPAC2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole
SMILESCc1ncc(/C2=C/C=C\C(C)/C=C\C2)s1
InChIInChI=1S/C13H15NS/c1-10-5-3-7-12(8-4-6-10)13-9-14-11(2)15-13/h3-7,9-10H,8H2,1-2H3/b5-3-,6-4-,12-7+
InChIKeySVAGWSCRNQXSBY-WFYFVCBASA-N
MW217.34 g/mol
LogP3.99
Rot. Bonds1

About 2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole

2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole (PubChem CID 142146926) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole
PubChem CID142146926
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole
SMILESCc1ncc(/C2=C/C=C\C(C)/C=C\C2)s1
InChIInChI=1S/C13H15NS/c1-10-5-3-7-12(8-4-6-10)13-9-14-11(2)15-13/h3-7,9-10H,8H2,1-2H3/b5-3-,6-4-,12-7+
InChIKeySVAGWSCRNQXSBY-WFYFVCBASA-N
XLogP3.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole (CID 142146926) is 2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole is Cc1ncc(/C2=C/C=C\C(C)/C=C\C2)s1.
What is the InChIKey of 2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole?
The InChIKey is SVAGWSCRNQXSBY-WFYFVCBASA-N. The full InChI is InChI=1S/C13H15NS/c1-10-5-3-7-12(8-4-6-10)13-9-14-11(2)15-13/h3-7,9-10H,8H2,1-2H3/b5-3-,6-4-,12-7+.
What are the key properties of 2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole?
2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole has a molecular weight of 217.34 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-1,3-thiazole is sourced from PubChem (CID 142146926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).