2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole

C23H35NS — CID 59883030

IUPAC2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole
SMILESC=CCC(C)CC/C(C)=C/C=C/CC/C=C\c1csc(C(C)(C)C)n1
InChIInChI=1S/C23H35NS/c1-7-13-19(2)16-17-20(3)14-11-9-8-10-12-15-21-18-25-22(24-21)23(4,5)6/h7,9,11-12,14-15,18-19H,1,8,10,13,16-17H2,2-6H3/b11-9+,15-12-,20-14+
InChIKeyKKIBTNXAJPKIJX-RFVCKZEMSA-N
MW357.61 g/mol
LogP7.73
Rot. Bonds10

About 2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole

2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole (PubChem CID 59883030) has the molecular formula C23H35NS and a molecular weight of 357.61 g/mol. Its IUPAC name is 2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole
PubChem CID59883030
Molecular FormulaC23H35NS
Molecular Weight357.61 g/mol
Exact Mass357.25
IUPAC Name2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole
SMILESC=CCC(C)CC/C(C)=C/C=C/CC/C=C\c1csc(C(C)(C)C)n1
InChIInChI=1S/C23H35NS/c1-7-13-19(2)16-17-20(3)14-11-9-8-10-12-15-21-18-25-22(24-21)23(4,5)6/h7,9,11-12,14-15,18-19H,1,8,10,13,16-17H2,2-6H3/b11-9+,15-12-,20-14+
InChIKeyKKIBTNXAJPKIJX-RFVCKZEMSA-N
XLogP7.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.61
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole (CID 59883030) is 2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole is C=CCC(C)CC/C(C)=C/C=C/CC/C=C\c1csc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole?
The InChIKey is KKIBTNXAJPKIJX-RFVCKZEMSA-N. The full InChI is InChI=1S/C23H35NS/c1-7-13-19(2)16-17-20(3)14-11-9-8-10-12-15-21-18-25-22(24-21)23(4,5)6/h7,9,11-12,14-15,18-19H,1,8,10,13,16-17H2,2-6H3/b11-9+,15-12-,20-14+.
What are the key properties of 2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole?
2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole has a molecular weight of 357.61 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole is sourced from PubChem (CID 59883030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).