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

C12H6ClN7O2S — CID 23332807

IUPAC7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1cc(Cl)ccc12
InChIInChI=1S/C12H6ClN7O2S/c13-5-1-2-7-8(3-5)23-10-6(4-14-12(22)20(7)10)9(21)15-11-16-18-19-17-11/h1-4H,(H2,15,16,17,18,19,21)
InChIKeyFYNXQKIEZHREPQ-UHFFFAOYSA-N
MW347.75 g/mol
LogP1.33
Rot. Bonds2

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

7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (PubChem CID 23332807) has the molecular formula C12H6ClN7O2S and a molecular weight of 347.75 g/mol. Its IUPAC name is 7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.

Molecular Properties

Compound Name7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
PubChem CID23332807
Molecular FormulaC12H6ClN7O2S
Molecular Weight347.75 g/mol
Exact Mass347.00
IUPAC Name7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1cc(Cl)ccc12
InChIInChI=1S/C12H6ClN7O2S/c13-5-1-2-7-8(3-5)23-10-6(4-14-12(22)20(7)10)9(21)15-11-16-18-19-17-11/h1-4H,(H2,15,16,17,18,19,21)
InChIKeyFYNXQKIEZHREPQ-UHFFFAOYSA-N
XLogP1.33
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-Chloro-3-(1H-tetrazol-5-yl)-4H-pyrimido(2,1-b)(1,3)benzothiazol-4-one
CID 340008
N-(5-tetrazolyl)-7-fluoro-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419521
7-fluoro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
CID 23332836
N-(5-tetrazolyl)-7,8-dichloro-4-oxo-4H-pyrimido[2,1-b]-benzothiazole-3-carboxamide
CID 21419493
N-(5-Tetrazolyl)-7-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419508
N-(5-tetrazolyl)-7-amino-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419509
N-(5-tetrazolyl)-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419536
1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
CID 23332794
7-methyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
CID 23332826
7-methylsulfanyl-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
CID 23332833

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The IUPAC name of 7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide (CID 23332807) is 7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide.
What is the SMILES notation for 7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The canonical SMILES for 7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is O=C(Nc1nn[nH]n1)c1cnc(=O)n2c1sc1cc(Cl)ccc12.
What is the InChIKey of 7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
The InChIKey is FYNXQKIEZHREPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN7O2S/c13-5-1-2-7-8(3-5)23-10-6(4-14-12(22)20(7)10)9(21)15-11-16-18-19-17-11/h1-4H,(H2,15,16,17,18,19,21).
What are the key properties of 7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide?
7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide has a molecular weight of 347.75 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide is sourced from PubChem (CID 23332807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).