5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide

C14H9N3O6S — CID 27378245

IUPAC5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide
SMILESCOc1coc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1=O
InChIInChI=1S/C14H9N3O6S/c1-22-11-6-23-10(5-9(11)18)13(19)16-14-15-8-3-2-7(17(20)21)4-12(8)24-14/h2-6H,1H3,(H,15,16,19)
InChIKeyIYCXMJCPXILUJI-UHFFFAOYSA-N
MW347.31 g/mol
LogP2.42
Rot. Bonds4

About 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide

5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide (PubChem CID 27378245) has the molecular formula C14H9N3O6S and a molecular weight of 347.31 g/mol. Its IUPAC name is 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide
PubChem CID27378245
Molecular FormulaC14H9N3O6S
Molecular Weight347.31 g/mol
Exact Mass347.02
IUPAC Name5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide
SMILESCOc1coc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1=O
InChIInChI=1S/C14H9N3O6S/c1-22-11-6-23-10(5-9(11)18)13(19)16-14-15-8-3-2-7(17(20)21)4-12(8)24-14/h2-6H,1H3,(H,15,16,19)
InChIKeyIYCXMJCPXILUJI-UHFFFAOYSA-N
XLogP2.42
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.42
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'}

Analyze 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 21046058
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2344495
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide
CID 90574228
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 42226983
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide?
The IUPAC name of 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide (CID 27378245) is 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide.
What is the SMILES notation for 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide?
The canonical SMILES for 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide is COc1coc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1=O.
What is the InChIKey of 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide?
The InChIKey is IYCXMJCPXILUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O6S/c1-22-11-6-23-10(5-9(11)18)13(19)16-14-15-8-3-2-7(17(20)21)4-12(8)24-14/h2-6H,1H3,(H,15,16,19).
What are the key properties of 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide?
5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide has a molecular weight of 347.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide is sourced from PubChem (CID 27378245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).