4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine

C19H15N3S3 — CID 6406876

IUPAC4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine
SMILESc1ccc(CSc2nnc(SCc3ccccc3)c3scnc23)cc1
InChIInChI=1S/C19H15N3S3/c1-3-7-14(8-4-1)11-23-18-16-17(25-13-20-16)19(22-21-18)24-12-15-9-5-2-6-10-15/h1-10,13H,11-12H2
InChIKeyVFQXIGHLAQMKNT-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.67
Rot. Bonds6

About 4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine

4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine (PubChem CID 6406876) has the molecular formula C19H15N3S3 and a molecular weight of 381.55 g/mol. Its IUPAC name is 4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine.

Molecular Properties

Compound Name4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine
PubChem CID6406876
Molecular FormulaC19H15N3S3
Molecular Weight381.55 g/mol
Exact Mass381.04
IUPAC Name4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine
SMILESc1ccc(CSc2nnc(SCc3ccccc3)c3scnc23)cc1
InChIInChI=1S/C19H15N3S3/c1-3-7-14(8-4-1)11-23-18-16-17(25-13-20-16)19(22-21-18)24-12-15-9-5-2-6-10-15/h1-10,13H,11-12H2
InChIKeyVFQXIGHLAQMKNT-UHFFFAOYSA-N
XLogP5.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine?
The IUPAC name of 4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine (CID 6406876) is 4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine.
What is the SMILES notation for 4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine?
The canonical SMILES for 4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine is c1ccc(CSc2nnc(SCc3ccccc3)c3scnc23)cc1.
What is the InChIKey of 4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine?
The InChIKey is VFQXIGHLAQMKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S3/c1-3-7-14(8-4-1)11-23-18-16-17(25-13-20-16)19(22-21-18)24-12-15-9-5-2-6-10-15/h1-10,13H,11-12H2.
What are the key properties of 4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine?
4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine has a molecular weight of 381.55 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine is sourced from PubChem (CID 6406876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).