3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C21H15N5O5S — CID 86952683

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15N5O5S/c1-12-5-6-13(10-17(12)26(30)31)16-11-32-21(22-16)23-20(29)14-3-2-4-15(9-14)25-19(28)8-7-18(27)24-25/h2-11H,1H3,(H,24,27)(H,22,23,29)
InChIKeyGENNWINOAUHKMN-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.12
Rot. Bonds5

About 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 86952683) has the molecular formula C21H15N5O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID86952683
Molecular FormulaC21H15N5O5S
Molecular Weight449.45 g/mol
Exact Mass449.08
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15N5O5S/c1-12-5-6-13(10-17(12)26(30)31)16-11-32-21(22-16)23-20(29)14-3-2-4-15(9-14)25-19(28)8-7-18(27)24-25/h2-11H,1H3,(H,24,27)(H,22,23,29)
InChIKeyGENNWINOAUHKMN-UHFFFAOYSA-N
XLogP3.12
TPSA139.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
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

3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55468913
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
CID 86873602
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 55468616
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606
1,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 78839468
4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55759385
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 86873572
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 55870173
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 134041759
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 86913456

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 86952683) is 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is Cc1ccc(-c2csc(NC(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is GENNWINOAUHKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O5S/c1-12-5-6-13(10-17(12)26(30)31)16-11-32-21(22-16)23-20(29)14-3-2-4-15(9-14)25-19(28)8-7-18(27)24-25/h2-11H,1H3,(H,24,27)(H,22,23,29).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 449.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 86952683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).