1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide

C15H13N5O5S — CID 47012490

IUPAC1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide
SMILESCOCCn1nc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)ccc1=O
InChIInChI=1S/C15H13N5O5S/c1-25-7-6-19-13(21)5-4-11(18-19)14(22)17-15-16-10-3-2-9(20(23)24)8-12(10)26-15/h2-5,8H,6-7H2,1H3,(H,16,17,22)
InChIKeyNZOJCAARFIXCNC-UHFFFAOYSA-N
MW375.37 g/mol
LogP1.66
Rot. Bonds6

About 1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide

1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide (PubChem CID 47012490) has the molecular formula C15H13N5O5S and a molecular weight of 375.37 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide
PubChem CID47012490
Molecular FormulaC15H13N5O5S
Molecular Weight375.37 g/mol
Exact Mass375.06
IUPAC Name1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide
SMILESCOCCn1nc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)ccc1=O
InChIInChI=1S/C15H13N5O5S/c1-25-7-6-19-13(21)5-4-11(18-19)14(22)17-15-16-10-3-2-9(20(23)24)8-12(10)26-15/h2-5,8H,6-7H2,1H3,(H,16,17,22)
InChIKeyNZOJCAARFIXCNC-UHFFFAOYSA-N
XLogP1.66
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide
CID 27378245
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide
CID 3530769
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 30860152
2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790705
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 24537228

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide (CID 47012490) is 1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide is COCCn1nc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)ccc1=O.
What is the InChIKey of 1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide?
The InChIKey is NZOJCAARFIXCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O5S/c1-25-7-6-19-13(21)5-4-11(18-19)14(22)17-15-16-10-3-2-9(20(23)24)8-12(10)26-15/h2-5,8H,6-7H2,1H3,(H,16,17,22).
What are the key properties of 1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide?
1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide has a molecular weight of 375.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 47012490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).