6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole

C18H16N2S4 — CID 18330964

IUPAC6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
SMILESCCc1ccc2nc(SSc3nc4ccc(CC)cc4s3)sc2c1
InChIInChI=1S/C18H16N2S4/c1-3-11-5-7-13-15(9-11)21-17(19-13)23-24-18-20-14-8-6-12(4-2)10-16(14)22-18/h5-10H,3-4H2,1-2H3
InChIKeyPPHSKOYZHWKEDS-UHFFFAOYSA-N
MW388.61 g/mol
LogP6.83
Rot. Bonds5

About 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole

6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole (PubChem CID 18330964) has the molecular formula C18H16N2S4 and a molecular weight of 388.61 g/mol. Its IUPAC name is 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
PubChem CID18330964
Molecular FormulaC18H16N2S4
Molecular Weight388.61 g/mol
Exact Mass388.02
IUPAC Name6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
SMILESCCc1ccc2nc(SSc3nc4ccc(CC)cc4s3)sc2c1
InChIInChI=1S/C18H16N2S4/c1-3-11-5-7-13-15(9-11)21-17(19-13)23-24-18-20-14-8-6-12(4-2)10-16(14)22-18/h5-10H,3-4H2,1-2H3
InChIKeyPPHSKOYZHWKEDS-UHFFFAOYSA-N
XLogP6.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.61
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-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

6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
CID 142320574
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
2-ethylsulfanyl-6-methyl-1,3-benzothiazole
CID 119093087
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
N-(4,6-dimethylpyrimidin-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108778357
2,6-dichloro-4-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858964
3-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858916
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108779484
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole (CID 18330964) is 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole is CCc1ccc2nc(SSc3nc4ccc(CC)cc4s3)sc2c1.
What is the InChIKey of 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The InChIKey is PPHSKOYZHWKEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S4/c1-3-11-5-7-13-15(9-11)21-17(19-13)23-24-18-20-14-8-6-12(4-2)10-16(14)22-18/h5-10H,3-4H2,1-2H3.
What are the key properties of 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole has a molecular weight of 388.61 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 18330964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).