2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole

C24H14N2S6 — CID 18349403

IUPAC2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
SMILESc1ccc2sc(SSc3ccc(SSc4nc5ccccc5s4)c4ccccc34)nc2c1
InChIInChI=1S/C24H14N2S6/c1-2-8-16-15(7-1)19(29-31-23-25-17-9-3-5-11-21(17)27-23)13-14-20(16)30-32-24-26-18-10-4-6-12-22(18)28-24/h1-14H
InChIKeyYOMQTLPROMDAKF-UHFFFAOYSA-N
MW522.79 g/mol
LogP9.66
Rot. Bonds6

About 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole

2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole (PubChem CID 18349403) has the molecular formula C24H14N2S6 and a molecular weight of 522.79 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
PubChem CID18349403
Molecular FormulaC24H14N2S6
Molecular Weight522.79 g/mol
Exact Mass521.95
IUPAC Name2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
SMILESc1ccc2sc(SSc3ccc(SSc4nc5ccccc5s4)c4ccccc34)nc2c1
InChIInChI=1S/C24H14N2S6/c1-2-8-16-15(7-1)19(29-31-23-25-17-9-3-5-11-21(17)27-23)13-14-20(16)30-32-24-26-18-10-4-6-12-22(18)28-24/h1-14H
InChIKeyYOMQTLPROMDAKF-UHFFFAOYSA-N
XLogP9.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.79
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(2-chloroquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 22693192
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole
CID 13131245
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane
CID 21479771
2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole
CID 59008381
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole (CID 18349403) is 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole is c1ccc2sc(SSc3ccc(SSc4nc5ccccc5s4)c4ccccc34)nc2c1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole?
The InChIKey is YOMQTLPROMDAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2S6/c1-2-8-16-15(7-1)19(29-31-23-25-17-9-3-5-11-21(17)27-23)13-14-20(16)30-32-24-26-18-10-4-6-12-22(18)28-24/h1-14H.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole?
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole has a molecular weight of 522.79 g/mol, XLogP of 9.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 18349403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).