2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole

C20H23NS2 — CID 143703522

IUPAC2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole
SMILESC#CC(=CC/C=C\C)S/C1=C/CCC(c2cnc(C)s2)C=CC1
InChIInChI=1S/C20H23NS2/c1-4-6-7-12-18(5-2)23-19-13-8-10-17(11-9-14-19)20-15-21-16(3)22-20/h2,4,6,8,10,12,14-15,17H,7,9,11,13H2,1,3H3/b6-4-,10-8?,18-12?,19-14+
InChIKeyIUOZSKPLWIGLDS-MANOZMFBSA-N
MW341.55 g/mol
LogP6.38
Rot. Bonds5

About 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole

2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole (PubChem CID 143703522) has the molecular formula C20H23NS2 and a molecular weight of 341.55 g/mol. Its IUPAC name is 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole
PubChem CID143703522
Molecular FormulaC20H23NS2
Molecular Weight341.55 g/mol
Exact Mass341.13
IUPAC Name2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole
SMILESC#CC(=CC/C=C\C)S/C1=C/CCC(c2cnc(C)s2)C=CC1
InChIInChI=1S/C20H23NS2/c1-4-6-7-12-18(5-2)23-19-13-8-10-17(11-9-14-19)20-15-21-16(3)22-20/h2,4,6,8,10,12,14-15,17H,7,9,11,13H2,1,3H3/b6-4-,10-8?,18-12?,19-14+
InChIKeyIUOZSKPLWIGLDS-MANOZMFBSA-N
XLogP6.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

2-(3-Methylbutyl)-5-(5-methylhexyl)-1,3-thiazole
CID 18683408
5-(5-Methylhexyl)-2-propan-2-yl-1,3-thiazole
CID 22891100
5-(2,2-Dimethylpropyl)-2-propan-2-yl-1,3-thiazole
CID 57919762
2-(4-Methylpentyl)-5-propan-2-yl-1,3-thiazole
CID 58350063
2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole
CID 58350166
5-(2-Methylpropyl)-2-propan-2-yl-1,3-thiazole
CID 58499168
2-Methyl-5-(2-methylpropyl)-1,3-thiazole
CID 58861798
2,5-Bis(2-methylpropyl)-1,3-thiazole
CID 59202136
5-(3,3-Dimethylbutan-2-yl)-2-methyl-1,3-thiazole
CID 59623657
2-Methyl-5-(3-methylbutyl)-1,3-thiazole
CID 59718620
5-[(E)-2,3-dimethylpent-3-enyl]-1,3-thiazole
CID 60065977
5-Butyl-2-propan-2-yl-1,3-thiazole
CID 67548317

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole (CID 143703522) is 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole is C#CC(=CC/C=C\C)S/C1=C/CCC(c2cnc(C)s2)C=CC1.
What is the InChIKey of 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole?
The InChIKey is IUOZSKPLWIGLDS-MANOZMFBSA-N. The full InChI is InChI=1S/C20H23NS2/c1-4-6-7-12-18(5-2)23-19-13-8-10-17(11-9-14-19)20-15-21-16(3)22-20/h2,4,6,8,10,12,14-15,17H,7,9,11,13H2,1,3H3/b6-4-,10-8?,18-12?,19-14+.
What are the key properties of 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole?
2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole has a molecular weight of 341.55 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5E)-5-[(6Z)-octa-3,6-dien-1-yn-3-yl]sulfanylcycloocta-2,5-dien-1-yl]-1,3-thiazole is sourced from PubChem (CID 143703522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).