2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol

C14H8N2S6 — CID 54503247

IUPAC2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol
SMILESSc1cccc2sc(SSc3nc4c(S)cccc4s3)nc12
InChIInChI=1S/C14H8N2S6/c17-7-3-1-5-9-11(7)15-13(19-9)21-22-14-16-12-8(18)4-2-6-10(12)20-14/h1-6,17-18H
InChIKeyYDXNOHMZUXADGR-UHFFFAOYSA-N
MW396.63 g/mol
LogP6.28
Rot. Bonds3

About 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol

2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol (PubChem CID 54503247) has the molecular formula C14H8N2S6 and a molecular weight of 396.63 g/mol. Its IUPAC name is 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol.

Molecular Properties

Compound Name2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol
PubChem CID54503247
Molecular FormulaC14H8N2S6
Molecular Weight396.63 g/mol
Exact Mass395.90
IUPAC Name2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol
SMILESSc1cccc2sc(SSc3nc4c(S)cccc4s3)nc12
InChIInChI=1S/C14H8N2S6/c17-7-3-1-5-9-11(7)15-13(19-9)21-22-14-16-12-8(18)4-2-6-10(12)20-14/h1-6,17-18H
InChIKeyYDXNOHMZUXADGR-UHFFFAOYSA-N
XLogP6.28
TPSA25.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.63
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol?
The IUPAC name of 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol (CID 54503247) is 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol.
What is the SMILES notation for 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol?
The canonical SMILES for 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol is Sc1cccc2sc(SSc3nc4c(S)cccc4s3)nc12.
What is the InChIKey of 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol?
The InChIKey is YDXNOHMZUXADGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S6/c17-7-3-1-5-9-11(7)15-13(19-9)21-22-14-16-12-8(18)4-2-6-10(12)20-14/h1-6,17-18H.
What are the key properties of 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol?
2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol has a molecular weight of 396.63 g/mol, XLogP of 6.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol is sourced from PubChem (CID 54503247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).