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

C13H9N7O2S2 — CID 23332833

IUPAC7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESCSc1ccc2c(c1)sc1c(C(=O)Nc3nn[nH]n3)cnc(=O)n12
InChIInChI=1S/C13H9N7O2S2/c1-23-6-2-3-8-9(4-6)24-11-7(5-14-13(22)20(8)11)10(21)15-12-16-18-19-17-12/h2-5H,1H3,(H2,15,16,17,18,19,21)
InChIKeyUWIXWFPYICONGQ-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.40
Rot. Bonds3

About 7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide

7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (PubChem CID 23332833) has the molecular formula C13H9N7O2S2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.

Molecular Properties

Compound Name7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
PubChem CID23332833
Molecular FormulaC13H9N7O2S2
Molecular Weight359.40 g/mol
Exact Mass359.03
IUPAC Name7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESCSc1ccc2c(c1)sc1c(C(=O)Nc3nn[nH]n3)cnc(=O)n12
InChIInChI=1S/C13H9N7O2S2/c1-23-6-2-3-8-9(4-6)24-11-7(5-14-13(22)20(8)11)10(21)15-12-16-18-19-17-12/h2-5H,1H3,(H2,15,16,17,18,19,21)
InChIKeyUWIXWFPYICONGQ-UHFFFAOYSA-N
XLogP1.40
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The IUPAC name of 7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (CID 23332833) is 7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.
What is the SMILES notation for 7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The canonical SMILES for 7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is CSc1ccc2c(c1)sc1c(C(=O)Nc3nn[nH]n3)cnc(=O)n12.
What is the InChIKey of 7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The InChIKey is UWIXWFPYICONGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7O2S2/c1-23-6-2-3-8-9(4-6)24-11-7(5-14-13(22)20(8)11)10(21)15-12-16-18-19-17-12/h2-5H,1H3,(H2,15,16,17,18,19,21).
What are the key properties of 7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide has a molecular weight of 359.40 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is sourced from PubChem (CID 23332833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).