2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide

C25H17N5O4S — CID 108790705

IUPAC2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
SMILESCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1=O
InChIInChI=1S/C25H17N5O4S/c1-29-24(32)21(23(31)27-25-26-18-13-12-17(30(33)34)14-19(18)35-25)20(15-8-4-2-5-9-15)22(28-29)16-10-6-3-7-11-16/h2-14H,1H3,(H,26,27,31)
InChIKeyUWJONXXHNSGTDT-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.88
Rot. Bonds5

About 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide

2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide (PubChem CID 108790705) has the molecular formula C25H17N5O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
PubChem CID108790705
Molecular FormulaC25H17N5O4S
Molecular Weight483.51 g/mol
Exact Mass483.10
IUPAC Name2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
SMILESCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1=O
InChIInChI=1S/C25H17N5O4S/c1-29-24(32)21(23(31)27-25-26-18-13-12-17(30(33)34)14-19(18)35-25)20(15-8-4-2-5-9-15)22(28-29)16-10-6-3-7-11-16/h2-14H,1H3,(H,26,27,31)
InChIKeyUWJONXXHNSGTDT-UHFFFAOYSA-N
XLogP4.88
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
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

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108803346
N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 108791006
2-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108739068
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
methyl 4-methyl-2-[(2-methyl-3-oxo-5,6-diphenylpyridazine-4-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 16876725
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 43952178
1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide
CID 47012490
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 167809163

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide?
The IUPAC name of 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide (CID 108790705) is 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide?
The canonical SMILES for 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide is Cn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1=O.
What is the InChIKey of 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide?
The InChIKey is UWJONXXHNSGTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O4S/c1-29-24(32)21(23(31)27-25-26-18-13-12-17(30(33)34)14-19(18)35-25)20(15-8-4-2-5-9-15)22(28-29)16-10-6-3-7-11-16/h2-14H,1H3,(H,26,27,31).
What are the key properties of 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide?
2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide has a molecular weight of 483.51 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide is sourced from PubChem (CID 108790705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).