3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole

C22H28N2S4 — CID 57133459

IUPAC3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole
SMILESCC(C)(C)N1c2ccccc2SC1SSC1Sc2ccccc2N1C(C)(C)C
InChIInChI=1S/C22H28N2S4/c1-21(2,3)23-15-11-7-9-13-17(15)25-19(23)27-28-20-24(22(4,5)6)16-12-8-10-14-18(16)26-20/h7-14,19-20H,1-6H3
InChIKeyFHPKDSBWDZFEDI-UHFFFAOYSA-N
MW448.75 g/mol
LogP7.76
Rot. Bonds3

About 3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole

3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole (PubChem CID 57133459) has the molecular formula C22H28N2S4 and a molecular weight of 448.75 g/mol. Its IUPAC name is 3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole
PubChem CID57133459
Molecular FormulaC22H28N2S4
Molecular Weight448.75 g/mol
Exact Mass448.11
IUPAC Name3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole
SMILESCC(C)(C)N1c2ccccc2SC1SSC1Sc2ccccc2N1C(C)(C)C
InChIInChI=1S/C22H28N2S4/c1-21(2,3)23-15-11-7-9-13-17(15)25-19(23)27-28-20-24(22(4,5)6)16-12-8-10-14-18(16)26-20/h7-14,19-20H,1-6H3
InChIKeyFHPKDSBWDZFEDI-UHFFFAOYSA-N
XLogP7.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 57.76
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 3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole?
The IUPAC name of 3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole (CID 57133459) is 3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole.
What is the SMILES notation for 3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole?
The canonical SMILES for 3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole is CC(C)(C)N1c2ccccc2SC1SSC1Sc2ccccc2N1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole?
The InChIKey is FHPKDSBWDZFEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2S4/c1-21(2,3)23-15-11-7-9-13-17(15)25-19(23)27-28-20-24(22(4,5)6)16-12-8-10-14-18(16)26-20/h7-14,19-20H,1-6H3.
What are the key properties of 3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole?
3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole has a molecular weight of 448.75 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[(3-tert-butyl-2H-1,3-benzothiazol-2-yl)disulfanyl]-2H-1,3-benzothiazole is sourced from PubChem (CID 57133459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).