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

C13H5F4N7O2S — CID 21419546

IUPAC8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(F)c(C(F)(F)F)cc3n2c1=O
InChIInChI=1S/C13H5F4N7O2S/c14-6-2-8-7(1-5(6)13(15,16)17)24-10(26)4(3-18-12(24)27-8)9(25)19-11-20-22-23-21-11/h1-3H,(H2,19,20,21,22,23,25)
InChIKeyMHFNWXBATCIGLG-UHFFFAOYSA-N
MW399.29 g/mol
LogP1.83
Rot. Bonds2

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

8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419546) has the molecular formula C13H5F4N7O2S and a molecular weight of 399.29 g/mol. Its IUPAC name is 8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419546
Molecular FormulaC13H5F4N7O2S
Molecular Weight399.29 g/mol
Exact Mass399.02
IUPAC Name8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(F)c(C(F)(F)F)cc3n2c1=O
InChIInChI=1S/C13H5F4N7O2S/c14-6-2-8-7(1-5(6)13(15,16)17)24-10(26)4(3-18-12(24)27-8)9(25)19-11-20-22-23-21-11/h1-3H,(H2,19,20,21,22,23,25)
InChIKeyMHFNWXBATCIGLG-UHFFFAOYSA-N
XLogP1.83
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419546) is 8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1nn[nH]n1)c1cnc2sc3cc(F)c(C(F)(F)F)cc3n2c1=O.
What is the InChIKey of 8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is MHFNWXBATCIGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F4N7O2S/c14-6-2-8-7(1-5(6)13(15,16)17)24-10(26)4(3-18-12(24)27-8)9(25)19-11-20-22-23-21-11/h1-3H,(H2,19,20,21,22,23,25).
What are the key properties of 8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 399.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).