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

C13H9N7O2S — CID 23332826

IUPAC7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESCc1ccc2c(c1)sc1c(C(=O)Nc3nn[nH]n3)cnc(=O)n12
InChIInChI=1S/C13H9N7O2S/c1-6-2-3-8-9(4-6)23-11-7(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)
InChIKeyYVUBKUHCYCPAIA-UHFFFAOYSA-N
MW327.33 g/mol
LogP0.98
Rot. Bonds2

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

7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (PubChem CID 23332826) has the molecular formula C13H9N7O2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.

Molecular Properties

Compound Name7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
PubChem CID23332826
Molecular FormulaC13H9N7O2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESCc1ccc2c(c1)sc1c(C(=O)Nc3nn[nH]n3)cnc(=O)n12
InChIInChI=1S/C13H9N7O2S/c1-6-2-3-8-9(4-6)23-11-7(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)
InChIKeyYVUBKUHCYCPAIA-UHFFFAOYSA-N
XLogP0.98
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The IUPAC name of 7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (CID 23332826) is 7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.
What is the SMILES notation for 7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The canonical SMILES for 7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is Cc1ccc2c(c1)sc1c(C(=O)Nc3nn[nH]n3)cnc(=O)n12.
What is the InChIKey of 7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The InChIKey is YVUBKUHCYCPAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7O2S/c1-6-2-3-8-9(4-6)23-11-7(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-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide has a molecular weight of 327.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is sourced from PubChem (CID 23332826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).