2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

C24H22N4O2S2 — CID 88528300

IUPAC2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
SMILESCC(C)(C)Cc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=S)N=NC2=S
InChIInChI=1S/C24H22N4O2S2/c1-24(2,3)12-18-25-19-20(22(32)27-26-21(19)31)28(18)13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)23(29)30/h4-11H,12-13H2,1-3H3,(H,29,30)
InChIKeyHCPKZJLFUFMSQJ-UHFFFAOYSA-N
MW462.60 g/mol
LogP5.70
Rot. Bonds5

About 2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 88528300) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
PubChem CID88528300
Molecular FormulaC24H22N4O2S2
Molecular Weight462.60 g/mol
Exact Mass462.12
IUPAC Name2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
SMILESCC(C)(C)Cc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=S)N=NC2=S
InChIInChI=1S/C24H22N4O2S2/c1-24(2,3)12-18-25-19-20(22(32)27-26-21(19)31)28(18)13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)23(29)30/h4-11H,12-13H2,1-3H3,(H,29,30)
InChIKeyHCPKZJLFUFMSQJ-UHFFFAOYSA-N
XLogP5.70
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid (CID 88528300) is 2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid is CC(C)(C)Cc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=S)N=NC2=S.
What is the InChIKey of 2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is HCPKZJLFUFMSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c1-24(2,3)12-18-25-19-20(22(32)27-26-21(19)31)28(18)13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)23(29)30/h4-11H,12-13H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 462.60 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 88528300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).