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

C13H18N2S2 — CID 70025140

IUPAC2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole
SMILESCCCCCCCc1nc(-c2cscn2)cs1
InChIInChI=1S/C13H18N2S2/c1-2-3-4-5-6-7-13-15-12(9-17-13)11-8-16-10-14-11/h8-10H,2-7H2,1H3
InChIKeyRWYQBWCGGYHGRC-UHFFFAOYSA-N
MW266.43 g/mol
LogP4.78
Rot. Bonds7

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

2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole (PubChem CID 70025140) has the molecular formula C13H18N2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole
PubChem CID70025140
Molecular FormulaC13H18N2S2
Molecular Weight266.43 g/mol
Exact Mass266.09
IUPAC Name2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole
SMILESCCCCCCCc1nc(-c2cscn2)cs1
InChIInChI=1S/C13H18N2S2/c1-2-3-4-5-6-7-13-15-12(9-17-13)11-8-16-10-14-11/h8-10H,2-7H2,1H3
InChIKeyRWYQBWCGGYHGRC-UHFFFAOYSA-N
XLogP4.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.78
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-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole
CID 54071761
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
N'-[2-[4-[2-[2-(2-aminoethylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]ethane-1,2-diamine
CID 10735945

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole?
The IUPAC name of 2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole (CID 70025140) is 2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole?
The canonical SMILES for 2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole is CCCCCCCc1nc(-c2cscn2)cs1.
What is the InChIKey of 2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole?
The InChIKey is RWYQBWCGGYHGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-2-3-4-5-6-7-13-15-12(9-17-13)11-8-16-10-14-11/h8-10H,2-7H2,1H3.
What are the key properties of 2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole?
2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole has a molecular weight of 266.43 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 70025140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).