5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole

C16H14BrN3S2 — CID 7222622

IUPAC5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(-c2ccc(SCc3ccc(Br)cc3)nn2)s1
InChIInChI=1S/C16H14BrN3S2/c1-10-16(22-11(2)18-10)14-7-8-15(20-19-14)21-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3
InChIKeyCPYRKOQOCSQLGI-UHFFFAOYSA-N
MW392.35 g/mol
LogP5.27
Rot. Bonds4

About 5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole

5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole (PubChem CID 7222622) has the molecular formula C16H14BrN3S2 and a molecular weight of 392.35 g/mol. Its IUPAC name is 5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole
PubChem CID7222622
Molecular FormulaC16H14BrN3S2
Molecular Weight392.35 g/mol
Exact Mass390.98
IUPAC Name5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(-c2ccc(SCc3ccc(Br)cc3)nn2)s1
InChIInChI=1S/C16H14BrN3S2/c1-10-16(22-11(2)18-10)14-7-8-15(20-19-14)21-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3
InChIKeyCPYRKOQOCSQLGI-UHFFFAOYSA-N
XLogP5.27
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.35
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole?
The IUPAC name of 5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole (CID 7222622) is 5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for 5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for 5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole is Cc1nc(C)c(-c2ccc(SCc3ccc(Br)cc3)nn2)s1.
What is the InChIKey of 5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole?
The InChIKey is CPYRKOQOCSQLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S2/c1-10-16(22-11(2)18-10)14-7-8-15(20-19-14)21-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3.
What are the key properties of 5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole?
5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole has a molecular weight of 392.35 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-bromophenyl)methylsulfanyl]pyridazin-3-yl]-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 7222622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).