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

C16H12N2O2S4 — CID 20537765

IUPAC6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
SMILESCOc1ccc2nc(SSc3nc4ccc(OC)cc4s3)sc2c1
InChIInChI=1S/C16H12N2O2S4/c1-19-9-3-5-11-13(7-9)21-15(17-11)23-24-16-18-12-6-4-10(20-2)8-14(12)22-16/h3-8H,1-2H3
InChIKeyQERWHLCKGQAKFU-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.72
Rot. Bonds5

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

6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole (PubChem CID 20537765) has the molecular formula C16H12N2O2S4 and a molecular weight of 392.55 g/mol. Its IUPAC name is 6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
PubChem CID20537765
Molecular FormulaC16H12N2O2S4
Molecular Weight392.55 g/mol
Exact Mass391.98
IUPAC Name6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
SMILESCOc1ccc2nc(SSc3nc4ccc(OC)cc4s3)sc2c1
InChIInChI=1S/C16H12N2O2S4/c1-19-9-3-5-11-13(7-9)21-15(17-11)23-24-16-18-12-6-4-10(20-2)8-14(12)22-16/h3-8H,1-2H3
InChIKeyQERWHLCKGQAKFU-UHFFFAOYSA-N
XLogP5.72
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.72
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-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
CID 158604119
CID 158604119
6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
sodium 6-methoxy-1,3-benzothiazole-2-carboxylate
CID 23680135
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330964
N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine
CID 157423323
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 44820103
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole (CID 20537765) is 6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole is COc1ccc2nc(SSc3nc4ccc(OC)cc4s3)sc2c1.
What is the InChIKey of 6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The InChIKey is QERWHLCKGQAKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S4/c1-19-9-3-5-11-13(7-9)21-15(17-11)23-24-16-18-12-6-4-10(20-2)8-14(12)22-16/h3-8H,1-2H3.
What are the key properties of 6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole has a molecular weight of 392.55 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 20537765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).