2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole

C20H24N2S2 — CID 90730013

IUPAC2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole
SMILESCCCCC#Cc1csc(-c2nc(C#CCCCCCC)cs2)n1
InChIInChI=1S/C20H24N2S2/c1-3-5-7-9-10-12-14-18-16-24-20(22-18)19-21-17(15-23-19)13-11-8-6-4-2/h15-16H,3-10H2,1-2H3
InChIKeyFCYNDQLLNCRCFN-UHFFFAOYSA-N
MW356.56 g/mol
LogP6.13
Rot. Bonds7

About 2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole

2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole (PubChem CID 90730013) has the molecular formula C20H24N2S2 and a molecular weight of 356.56 g/mol. Its IUPAC name is 2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole
PubChem CID90730013
Molecular FormulaC20H24N2S2
Molecular Weight356.56 g/mol
Exact Mass356.14
IUPAC Name2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole
SMILESCCCCC#Cc1csc(-c2nc(C#CCCCCCC)cs2)n1
InChIInChI=1S/C20H24N2S2/c1-3-5-7-9-10-12-14-18-16-24-20(22-18)19-21-17(15-23-19)13-11-8-6-4-2/h15-16H,3-10H2,1-2H3
InChIKeyFCYNDQLLNCRCFN-UHFFFAOYSA-N
XLogP6.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.56
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4Dimethyl-2,2bithiazolyl
CID 21779250
Trimethyl-[2-[2-[4-(2-trimethylsilylethynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]ethynyl]silane
CID 10904505
4-Ethynyl-2-(4-ethynyl-1,3-thiazol-2-yl)-1,3-thiazole
CID 101000714
4-Oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole
CID 66735143
2-(4-Hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole
CID 91404182
Trimethyl-[2-[2-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]ethynyl]silane
CID 91589851
2,4-Dimethyl-1,3-thiazole;2-ethyl-4-methyl-1,3-thiazole
CID 143224543
Bis(2,4-dimethyl-1,3-thiazole);methane
CID 157280280
Bis(2,4-dimethyl-1,3-thiazole);methane
CID 157413510
CID 159155726
CID 159155726
2-Methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 78766347

Frequently Asked Questions

What is the IUPAC name of 2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole?
The IUPAC name of 2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole (CID 90730013) is 2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole.
What is the SMILES notation for 2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole?
The canonical SMILES for 2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole is CCCCC#Cc1csc(-c2nc(C#CCCCCCC)cs2)n1.
What is the InChIKey of 2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole?
The InChIKey is FCYNDQLLNCRCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S2/c1-3-5-7-9-10-12-14-18-16-24-20(22-18)19-21-17(15-23-19)13-11-8-6-4-2/h15-16H,3-10H2,1-2H3.
What are the key properties of 2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole?
2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole has a molecular weight of 356.56 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hex-1-ynyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole is sourced from PubChem (CID 90730013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).