4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole

C34H28N2S4 — CID 54531309

IUPAC4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole
SMILESc1ccc(Cc2nc(SSc3nc(Cc4ccccc4)c(Cc4ccccc4)s3)sc2Cc2ccccc2)cc1
InChIInChI=1S/C34H28N2S4/c1-5-13-25(14-6-1)21-29-31(23-27-17-9-3-10-18-27)37-33(35-29)39-40-34-36-30(22-26-15-7-2-8-16-26)32(38-34)24-28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKeyYWTDKICWUGIARS-UHFFFAOYSA-N
MW592.88 g/mol
LogP9.76
Rot. Bonds11

About 4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole

4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole (PubChem CID 54531309) has the molecular formula C34H28N2S4 and a molecular weight of 592.88 g/mol. Its IUPAC name is 4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole
PubChem CID54531309
Molecular FormulaC34H28N2S4
Molecular Weight592.88 g/mol
Exact Mass592.11
IUPAC Name4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole
SMILESc1ccc(Cc2nc(SSc3nc(Cc4ccccc4)c(Cc4ccccc4)s3)sc2Cc2ccccc2)cc1
InChIInChI=1S/C34H28N2S4/c1-5-13-25(14-6-1)21-29-31(23-27-17-9-3-10-18-27)37-33(35-29)39-40-34-36-30(22-26-15-7-2-8-16-26)32(38-34)24-28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKeyYWTDKICWUGIARS-UHFFFAOYSA-N
XLogP9.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.88
LogP ≤ 59.76
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 4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole?
The IUPAC name of 4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole (CID 54531309) is 4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole.
What is the SMILES notation for 4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole?
The canonical SMILES for 4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole is c1ccc(Cc2nc(SSc3nc(Cc4ccccc4)c(Cc4ccccc4)s3)sc2Cc2ccccc2)cc1.
What is the InChIKey of 4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole?
The InChIKey is YWTDKICWUGIARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2S4/c1-5-13-25(14-6-1)21-29-31(23-27-17-9-3-10-18-27)37-33(35-29)39-40-34-36-30(22-26-15-7-2-8-16-26)32(38-34)24-28-19-11-4-12-20-28/h1-20H,21-24H2.
What are the key properties of 4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole?
4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole has a molecular weight of 592.88 g/mol, XLogP of 9.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibenzyl-2-[(4,5-dibenzyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole is sourced from PubChem (CID 54531309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).