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

C12H5F2N7O2S — CID 21419501

IUPAC7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(F)c(F)cc3n2c1=O
InChIInChI=1S/C12H5F2N7O2S/c13-5-1-7-8(2-6(5)14)24-12-15-3-4(10(23)21(7)12)9(22)16-11-17-19-20-18-11/h1-3H,(H2,16,17,18,19,20,22)
InChIKeyVUNLTPUUVATJPW-UHFFFAOYSA-N
MW349.28 g/mol
LogP0.95
Rot. Bonds2

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

7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419501) has the molecular formula C12H5F2N7O2S and a molecular weight of 349.28 g/mol. Its IUPAC name is 7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419501
Molecular FormulaC12H5F2N7O2S
Molecular Weight349.28 g/mol
Exact Mass349.02
IUPAC Name7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(F)c(F)cc3n2c1=O
InChIInChI=1S/C12H5F2N7O2S/c13-5-1-7-8(2-6(5)14)24-12-15-3-4(10(23)21(7)12)9(22)16-11-17-19-20-18-11/h1-3H,(H2,16,17,18,19,20,22)
InChIKeyVUNLTPUUVATJPW-UHFFFAOYSA-N
XLogP0.95
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419501) is 7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1nn[nH]n1)c1cnc2sc3cc(F)c(F)cc3n2c1=O.
What is the InChIKey of 7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is VUNLTPUUVATJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F2N7O2S/c13-5-1-7-8(2-6(5)14)24-12-15-3-4(10(23)21(7)12)9(22)16-11-17-19-20-18-11/h1-3H,(H2,16,17,18,19,20,22).
What are the key properties of 7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 349.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).