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

C16H12N2S4 — CID 18330967

IUPAC6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
SMILESCc1ccc2nc(SSc3nc4ccc(C)cc4s3)sc2c1
InChIInChI=1S/C16H12N2S4/c1-9-3-5-11-13(7-9)19-15(17-11)21-22-16-18-12-6-4-10(2)8-14(12)20-16/h3-8H,1-2H3
InChIKeySKQWJYKBNFADLR-UHFFFAOYSA-N
MW360.55 g/mol
LogP6.32
Rot. Bonds3

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

6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole (PubChem CID 18330967) has the molecular formula C16H12N2S4 and a molecular weight of 360.55 g/mol. Its IUPAC name is 6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
PubChem CID18330967
Molecular FormulaC16H12N2S4
Molecular Weight360.55 g/mol
Exact Mass359.99
IUPAC Name6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
SMILESCc1ccc2nc(SSc3nc4ccc(C)cc4s3)sc2c1
InChIInChI=1S/C16H12N2S4/c1-9-3-5-11-13(7-9)19-15(17-11)21-22-16-18-12-6-4-10(2)8-14(12)20-16/h3-8H,1-2H3
InChIKeySKQWJYKBNFADLR-UHFFFAOYSA-N
XLogP6.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.55
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole (CID 18330967) is 6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole is Cc1ccc2nc(SSc3nc4ccc(C)cc4s3)sc2c1.
What is the InChIKey of 6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
The InChIKey is SKQWJYKBNFADLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S4/c1-9-3-5-11-13(7-9)19-15(17-11)21-22-16-18-12-6-4-10(2)8-14(12)20-16/h3-8H,1-2H3.
What are the key properties of 6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole?
6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole has a molecular weight of 360.55 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 18330967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).