2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone

C17H14N4O3S2 — CID 7222632

IUPAC2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCc1nc(C)c(-c2ccc(SCC(=O)c3ccc([N+](=O)[O-])cc3)nn2)s1
InChIInChI=1S/C17H14N4O3S2/c1-10-17(26-11(2)18-10)14-7-8-16(20-19-14)25-9-15(22)12-3-5-13(6-4-12)21(23)24/h3-8H,9H2,1-2H3
InChIKeyNKHBSFGSIXGNTA-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.10
Rot. Bonds6

About 2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone

2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone (PubChem CID 7222632) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone
PubChem CID7222632
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCc1nc(C)c(-c2ccc(SCC(=O)c3ccc([N+](=O)[O-])cc3)nn2)s1
InChIInChI=1S/C17H14N4O3S2/c1-10-17(26-11(2)18-10)14-7-8-16(20-19-14)25-9-15(22)12-3-5-13(6-4-12)21(23)24/h3-8H,9H2,1-2H3
InChIKeyNKHBSFGSIXGNTA-UHFFFAOYSA-N
XLogP4.10
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699383
1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699377
1-(4-methylphenyl)-2-[6-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylethanone
CID 20900558
1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone
CID 16822560
2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 1408775
2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 121031351
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18562616
2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 7207521
N-(1,3-benzodioxol-5-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
CID 7207522
N-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 21371106
2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 134094865

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone (CID 7222632) is 2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone is Cc1nc(C)c(-c2ccc(SCC(=O)c3ccc([N+](=O)[O-])cc3)nn2)s1.
What is the InChIKey of 2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone?
The InChIKey is NKHBSFGSIXGNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-10-17(26-11(2)18-10)14-7-8-16(20-19-14)25-9-15(22)12-3-5-13(6-4-12)21(23)24/h3-8H,9H2,1-2H3.
What are the key properties of 2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone?
2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone has a molecular weight of 386.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 7222632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).