2-heptyl-1,3-benzothiazole

C14H19NS — CID 57240436

IUPAC2-heptyl-1,3-benzothiazole
SMILESCCCCCCCc1nc2ccccc2s1
InChIInChI=1S/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3
InChIKeySJZWEHXSUIPACF-UHFFFAOYSA-N
MW233.38 g/mol
LogP4.81
Rot. Bonds6

About 2-heptyl-1,3-benzothiazole

2-heptyl-1,3-benzothiazole (PubChem CID 57240436) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-heptyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-heptyl-1,3-benzothiazole
PubChem CID57240436
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name2-heptyl-1,3-benzothiazole
SMILESCCCCCCCc1nc2ccccc2s1
InChIInChI=1S/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3
InChIKeySJZWEHXSUIPACF-UHFFFAOYSA-N
XLogP4.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-heptyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1,3-benzothiazole?
The IUPAC name of 2-heptyl-1,3-benzothiazole (CID 57240436) is 2-heptyl-1,3-benzothiazole.
What is the SMILES notation for 2-heptyl-1,3-benzothiazole?
The canonical SMILES for 2-heptyl-1,3-benzothiazole is CCCCCCCc1nc2ccccc2s1.
What is the InChIKey of 2-heptyl-1,3-benzothiazole?
The InChIKey is SJZWEHXSUIPACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3.
What are the key properties of 2-heptyl-1,3-benzothiazole?
2-heptyl-1,3-benzothiazole has a molecular weight of 233.38 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,3-benzothiazole is sourced from PubChem (CID 57240436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).