N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide

C24H15N5O4S — CID 108791006

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C24H15N5O4S/c30-22(26-24-25-17-12-11-16(29(32)33)13-18(17)34-24)20-19(14-7-3-1-4-8-14)21(27-28-23(20)31)15-9-5-2-6-10-15/h1-13H,(H,28,31)(H,25,26,30)
InChIKeyMQNLDSRONKGBCG-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.87
Rot. Bonds5

About N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide

N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide (PubChem CID 108791006) has the molecular formula C24H15N5O4S and a molecular weight of 469.48 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
PubChem CID108791006
Molecular FormulaC24H15N5O4S
Molecular Weight469.48 g/mol
Exact Mass469.08
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C24H15N5O4S/c30-22(26-24-25-17-12-11-16(29(32)33)13-18(17)34-24)20-19(14-7-3-1-4-8-14)21(27-28-23(20)31)15-9-5-2-6-10-15/h1-13H,(H,28,31)(H,25,26,30)
InChIKeyMQNLDSRONKGBCG-UHFFFAOYSA-N
XLogP4.87
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 108739115
2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790705
N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 16957838
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
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
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
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 30860152
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide (CID 108791006) is N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide?
The InChIKey is MQNLDSRONKGBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5O4S/c30-22(26-24-25-17-12-11-16(29(32)33)13-18(17)34-24)20-19(14-7-3-1-4-8-14)21(27-28-23(20)31)15-9-5-2-6-10-15/h1-13H,(H,28,31)(H,25,26,30).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide has a molecular weight of 469.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 108791006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).