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

C12H7N7O2S — CID 23332794

IUPAC1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1ccccc12
InChIInChI=1S/C12H7N7O2S/c20-9(14-11-15-17-18-16-11)6-5-13-12(21)19-7-3-1-2-4-8(7)22-10(6)19/h1-5H,(H2,14,15,16,17,18,20)
InChIKeyRWRREZUOSRSYRQ-UHFFFAOYSA-N
MW313.30 g/mol
LogP0.67
Rot. Bonds2

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

1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (PubChem CID 23332794) has the molecular formula C12H7N7O2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
PubChem CID23332794
Molecular FormulaC12H7N7O2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1ccccc12
InChIInChI=1S/C12H7N7O2S/c20-9(14-11-15-17-18-16-11)6-5-13-12(21)19-7-3-1-2-4-8(7)22-10(6)19/h1-5H,(H2,14,15,16,17,18,20)
InChIKeyRWRREZUOSRSYRQ-UHFFFAOYSA-N
XLogP0.67
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The IUPAC name of 1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (CID 23332794) is 1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.
What is the SMILES notation for 1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The canonical SMILES for 1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is O=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1ccccc12.
What is the InChIKey of 1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The InChIKey is RWRREZUOSRSYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N7O2S/c20-9(14-11-15-17-18-16-11)6-5-13-12(21)19-7-3-1-2-4-8(7)22-10(6)19/h1-5H,(H2,14,15,16,17,18,20).
What are the key properties of 1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide has a molecular weight of 313.30 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is sourced from PubChem (CID 23332794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).