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

C18H16N2O2S4 — CID 22748454

IUPAC6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(SSc3nc4ccc(OCC)cc4s3)sc2c1
InChIInChI=1S/C18H16N2O2S4/c1-3-21-11-5-7-13-15(9-11)23-17(19-13)25-26-18-20-14-8-6-12(22-4-2)10-16(14)24-18/h5-10H,3-4H2,1-2H3
InChIKeyZKUHRPSDGQENFO-UHFFFAOYSA-N
MW420.61 g/mol
LogP6.50
Rot. Bonds7

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

6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole (PubChem CID 22748454) has the molecular formula C18H16N2O2S4 and a molecular weight of 420.61 g/mol. Its IUPAC name is 6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
PubChem CID22748454
Molecular FormulaC18H16N2O2S4
Molecular Weight420.61 g/mol
Exact Mass420.01
IUPAC Name6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(SSc3nc4ccc(OCC)cc4s3)sc2c1
InChIInChI=1S/C18H16N2O2S4/c1-3-21-11-5-7-13-15(9-11)23-17(19-13)25-26-18-20-14-8-6-12(22-4-2)10-16(14)24-18/h5-10H,3-4H2,1-2H3
InChIKeyZKUHRPSDGQENFO-UHFFFAOYSA-N
XLogP6.50
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.61
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile
CID 54540083
2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
CID 2102091
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772384
(6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate
CID 46861504
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330964
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671
6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 4519952
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
CID 54452221
6-ethoxy-2-methylsulfinyl-1,3-benzothiazole
CID 119089586
methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
CID 17368558
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole (CID 22748454) is 6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole is CCOc1ccc2nc(SSc3nc4ccc(OCC)cc4s3)sc2c1.
What is the InChIKey of 6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The InChIKey is ZKUHRPSDGQENFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S4/c1-3-21-11-5-7-13-15(9-11)23-17(19-13)25-26-18-20-14-8-6-12(22-4-2)10-16(14)24-18/h5-10H,3-4H2,1-2H3.
What are the key properties of 6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole has a molecular weight of 420.61 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 22748454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).