2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole

C12H16N2S2 — CID 54071761

IUPAC2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole
SMILESCCCCCCc1nc(-c2cscn2)cs1
InChIInChI=1S/C12H16N2S2/c1-2-3-4-5-6-12-14-11(8-16-12)10-7-15-9-13-10/h7-9H,2-6H2,1H3
InChIKeyHJIRLNIDVRCAMU-UHFFFAOYSA-N
MW252.41 g/mol
LogP4.39
Rot. Bonds6

About 2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole

2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole (PubChem CID 54071761) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole
PubChem CID54071761
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole
SMILESCCCCCCc1nc(-c2cscn2)cs1
InChIInChI=1S/C12H16N2S2/c1-2-3-4-5-6-12-14-11(8-16-12)10-7-15-9-13-10/h7-9H,2-6H2,1H3
InChIKeyHJIRLNIDVRCAMU-UHFFFAOYSA-N
XLogP4.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole
CID 70025140
4-ethyl-2-hexyl-1,3-thiazole
CID 55271529
2-octyl-4-propyl-1,3-thiazole
CID 86124626
4-heptyl-1,3-thiazole;octane
CID 91422595
2-pentyl-4-propyl-1,3-thiazole
CID 55271530
N-[2-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethyl]pentan-1-amine
CID 82102804
4-(2-methylpropyl)-2-undecyl-1,3-thiazole
CID 122184889
acetic acid;4-ethyl-2-tridecyl-1,3-thiazole
CID 70113929
4-(4-butyl-1H-benzimidazol-2-yl)-1,3-thiazole
CID 70464095
2-ethyl-4-pentyl-1,3-thiazole
CID 130290438
2-bromo-4-hexyl-1,3-thiazole
CID 68801320
5-bromo-2-undecyl-1,3-thiazole
CID 147585581

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole?
The IUPAC name of 2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole (CID 54071761) is 2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole?
The canonical SMILES for 2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole is CCCCCCc1nc(-c2cscn2)cs1.
What is the InChIKey of 2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole?
The InChIKey is HJIRLNIDVRCAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-2-3-4-5-6-12-14-11(8-16-12)10-7-15-9-13-10/h7-9H,2-6H2,1H3.
What are the key properties of 2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole?
2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole has a molecular weight of 252.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 54071761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).