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

C13H6F3N7O2S — CID 70568977

IUPAC1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H6F3N7O2S/c14-13(15,16)5-1-2-8-7(3-5)23-10(26-8)6(4-17-12(23)25)9(24)18-11-19-21-22-20-11/h1-4H,(H2,18,19,20,21,22,24)
InChIKeyCFBRRCAGLZSTFE-UHFFFAOYSA-N
MW381.30 g/mol
LogP1.69
Rot. Bonds2

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

1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (PubChem CID 70568977) has the molecular formula C13H6F3N7O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
PubChem CID70568977
Molecular FormulaC13H6F3N7O2S
Molecular Weight381.30 g/mol
Exact Mass381.03
IUPAC Name1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H6F3N7O2S/c14-13(15,16)5-1-2-8-7(3-5)23-10(26-8)6(4-17-12(23)25)9(24)18-11-19-21-22-20-11/h1-4H,(H2,18,19,20,21,22,24)
InChIKeyCFBRRCAGLZSTFE-UHFFFAOYSA-N
XLogP1.69
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 51.69
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)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The IUPAC name of 1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (CID 70568977) is 1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.
What is the SMILES notation for 1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The canonical SMILES for 1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is O=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1ccc(C(F)(F)F)cc12.
What is the InChIKey of 1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The InChIKey is CFBRRCAGLZSTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N7O2S/c14-13(15,16)5-1-2-8-7(3-5)23-10(26-8)6(4-17-12(23)25)9(24)18-11-19-21-22-20-11/h1-4H,(H2,18,19,20,21,22,24).
What are the key properties of 1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 1.69, 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)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is sourced from PubChem (CID 70568977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).