8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide

C12H6N8O4S — CID 23332813

IUPAC8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H6N8O4S/c21-9(14-11-15-17-18-16-11)6-4-13-12(22)19-7-3-5(20(23)24)1-2-8(7)25-10(6)19/h1-4H,(H2,14,15,16,17,18,21)
InChIKeyVAHPPBORCDZQDT-UHFFFAOYSA-N
MW358.30 g/mol
LogP0.58
Rot. Bonds3

About 8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide

8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (PubChem CID 23332813) has the molecular formula C12H6N8O4S and a molecular weight of 358.30 g/mol. Its IUPAC name is 8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.

Molecular Properties

Compound Name8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
PubChem CID23332813
Molecular FormulaC12H6N8O4S
Molecular Weight358.30 g/mol
Exact Mass358.02
IUPAC Name8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H6N8O4S/c21-9(14-11-15-17-18-16-11)6-4-13-12(22)19-7-3-5(20(23)24)1-2-8(7)25-10(6)19/h1-4H,(H2,14,15,16,17,18,21)
InChIKeyVAHPPBORCDZQDT-UHFFFAOYSA-N
XLogP0.58
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The IUPAC name of 8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (CID 23332813) is 8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.
What is the SMILES notation for 8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The canonical SMILES for 8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is O=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The InChIKey is VAHPPBORCDZQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N8O4S/c21-9(14-11-15-17-18-16-11)6-4-13-12(22)19-7-3-5(20(23)24)1-2-8(7)25-10(6)19/h1-4H,(H2,14,15,16,17,18,21).
What are the key properties of 8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide has a molecular weight of 358.30 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is sourced from PubChem (CID 23332813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).