8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C13H8N8O4S2 — CID 21419537

IUPAC8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H8N8O4S2/c1-26-8-3-9-6(2-7(8)21(24)25)20-11(23)5(4-14-13(20)27-9)10(22)15-12-16-18-19-17-12/h2-4H,1H3,(H2,15,16,17,18,19,22)
InChIKeyGTUGENOMOVVQHB-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.30
Rot. Bonds4

About 8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419537) has the molecular formula C13H8N8O4S2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419537
Molecular FormulaC13H8N8O4S2
Molecular Weight404.39 g/mol
Exact Mass404.01
IUPAC Name8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H8N8O4S2/c1-26-8-3-9-6(2-7(8)21(24)25)20-11(23)5(4-14-13(20)27-9)10(22)15-12-16-18-19-17-12/h2-4H,1H3,(H2,15,16,17,18,19,22)
InChIKeyGTUGENOMOVVQHB-UHFFFAOYSA-N
XLogP1.30
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419537) is 8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1[N+](=O)[O-].
What is the InChIKey of 8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is GTUGENOMOVVQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N8O4S2/c1-26-8-3-9-6(2-7(8)21(24)25)20-11(23)5(4-14-13(20)27-9)10(22)15-12-16-18-19-17-12/h2-4H,1H3,(H2,15,16,17,18,19,22).
What are the key properties of 8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).