2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole

C28H36N2S2 — CID 58729688

IUPAC2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole
SMILESCCCCCCCc1nc2ccc(-c3ccc4nc(CCCCCCC)sc4c3)cc2s1
InChIInChI=1S/C28H36N2S2/c1-3-5-7-9-11-13-27-29-23-17-15-21(19-25(23)31-27)22-16-18-24-26(20-22)32-28(30-24)14-12-10-8-6-4-2/h15-20H,3-14H2,1-2H3
InChIKeyGSVPWMVIPLUUAZ-UHFFFAOYSA-N
MW464.74 g/mol
LogP9.60
Rot. Bonds13

About 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole

2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole (PubChem CID 58729688) has the molecular formula C28H36N2S2 and a molecular weight of 464.74 g/mol. Its IUPAC name is 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole
PubChem CID58729688
Molecular FormulaC28H36N2S2
Molecular Weight464.74 g/mol
Exact Mass464.23
IUPAC Name2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole
SMILESCCCCCCCc1nc2ccc(-c3ccc4nc(CCCCCCC)sc4c3)cc2s1
InChIInChI=1S/C28H36N2S2/c1-3-5-7-9-11-13-27-29-23-17-15-21(19-25(23)31-27)22-16-18-24-26(20-22)32-28(30-24)14-12-10-8-6-4-2/h15-20H,3-14H2,1-2H3
InChIKeyGSVPWMVIPLUUAZ-UHFFFAOYSA-N
XLogP9.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-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

Related Compounds

(2-octyl-1,3-benzothiazol-6-yl)methanamine
CID 143097455
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide
CID 157141457
2-butyl-5-iodo-1,3-benzothiazole
CID 166963471
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189959
2-butyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole
CID 82189969
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]-2-methylpropanoic acid
CID 82189961
6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole
CID 173058590
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole?
The IUPAC name of 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole (CID 58729688) is 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole?
The canonical SMILES for 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole is CCCCCCCc1nc2ccc(-c3ccc4nc(CCCCCCC)sc4c3)cc2s1.
What is the InChIKey of 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole?
The InChIKey is GSVPWMVIPLUUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2S2/c1-3-5-7-9-11-13-27-29-23-17-15-21(19-25(23)31-27)22-16-18-24-26(20-22)32-28(30-24)14-12-10-8-6-4-2/h15-20H,3-14H2,1-2H3.
What are the key properties of 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole?
2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole has a molecular weight of 464.74 g/mol, XLogP of 9.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole is sourced from PubChem (CID 58729688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).