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

C23H35NOS — CID 10156216

IUPAC2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\c1csc(C(C)(C)C)n1)OC
InChIInChI=1S/C23H35NOS/c1-7-13-21(25-6)17-16-19(2)14-11-9-8-10-12-15-20-18-26-22(24-20)23(3,4)5/h7,9,11-12,14-15,18,21H,1,8,10,13,16-17H2,2-6H3/b11-9+,15-12-,19-14+/t21-/m0/s1
InChIKeyMLKFUZJJOBSFGQ-KOSHRXDPSA-N
MW373.61 g/mol
LogP7.11
Rot. Bonds11

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

2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole (PubChem CID 10156216) has the molecular formula C23H35NOS and a molecular weight of 373.61 g/mol. Its IUPAC name is 2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole
PubChem CID10156216
Molecular FormulaC23H35NOS
Molecular Weight373.61 g/mol
Exact Mass373.24
IUPAC Name2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\c1csc(C(C)(C)C)n1)OC
InChIInChI=1S/C23H35NOS/c1-7-13-21(25-6)17-16-19(2)14-11-9-8-10-12-15-20-18-26-22(24-20)23(3,4)5/h7,9,11-12,14-15,18,21H,1,8,10,13,16-17H2,2-6H3/b11-9+,15-12-,19-14+/t21-/m0/s1
InChIKeyMLKFUZJJOBSFGQ-KOSHRXDPSA-N
XLogP7.11
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.61
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole (CID 10156216) is 2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole is C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\c1csc(C(C)(C)C)n1)OC.
What is the InChIKey of 2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole?
The InChIKey is MLKFUZJJOBSFGQ-KOSHRXDPSA-N. The full InChI is InChI=1S/C23H35NOS/c1-7-13-21(25-6)17-16-19(2)14-11-9-8-10-12-15-20-18-26-22(24-20)23(3,4)5/h7,9,11-12,14-15,18,21H,1,8,10,13,16-17H2,2-6H3/b11-9+,15-12-,19-14+/t21-/m0/s1.
What are the key properties of 2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole?
2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole has a molecular weight of 373.61 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole is sourced from PubChem (CID 10156216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).