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

C12H6ClN7O2S — CID 21419536

IUPAC8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)ccc3n2c1=O
InChIInChI=1S/C12H6ClN7O2S/c13-5-1-2-7-8(3-5)23-12-14-4-6(10(22)20(7)12)9(21)15-11-16-18-19-17-11/h1-4H,(H2,15,16,17,18,19,21)
InChIKeyXLLJDORMRPKLMJ-UHFFFAOYSA-N
MW347.75 g/mol
LogP1.33
Rot. Bonds2

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

8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419536) has the molecular formula C12H6ClN7O2S and a molecular weight of 347.75 g/mol. Its IUPAC name is 8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419536
Molecular FormulaC12H6ClN7O2S
Molecular Weight347.75 g/mol
Exact Mass347.00
IUPAC Name8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)ccc3n2c1=O
InChIInChI=1S/C12H6ClN7O2S/c13-5-1-2-7-8(3-5)23-12-14-4-6(10(22)20(7)12)9(21)15-11-16-18-19-17-11/h1-4H,(H2,15,16,17,18,19,21)
InChIKeyXLLJDORMRPKLMJ-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-4-oxo-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76312802
8-Chloro-4-oxo-2-piperidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76316322
N-(5-Tetrazolyl)-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 12857961
8-Chloro-3-(1H-tetrazol-5-yl)-4H-pyrimido(2,1-b)(1,3)benzothiazol-4-one
CID 340008
7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956486
N-(5-tetrazolyl)-7-chloro-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419494
N-(5-tetrazolyl)-7,8-difluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419501
7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 21419507
N-(5-tetrazolyl)-7-fluoro-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419521
N-(5-tetrazolyl)-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419540
N-(5-tetrazolyl)-7,8-dichloro-4-oxo-4H-pyrimido[2,1-b]-benzothiazole-3-carboxamide
CID 21419493
N-(5-tetrazolyl)-7-nitro-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419499

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419536) is 8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)ccc3n2c1=O.
What is the InChIKey of 8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is XLLJDORMRPKLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN7O2S/c13-5-1-2-7-8(3-5)23-12-14-4-6(10(22)20(7)12)9(21)15-11-16-18-19-17-11/h1-4H,(H2,15,16,17,18,19,21).
What are the key properties of 8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-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 8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).