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

C12H7N7O2S — CID 12857961

IUPAC4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C12H7N7O2S/c20-9(14-11-15-17-18-16-11)6-5-13-12-19(10(6)21)7-3-1-2-4-8(7)22-12/h1-5H,(H2,14,15,16,17,18,20)
InChIKeyIVRZHCPGPPBIHN-UHFFFAOYSA-N
MW313.30 g/mol
LogP0.67
Rot. Bonds2

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

4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 12857961) has the molecular formula C12H7N7O2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID12857961
Molecular FormulaC12H7N7O2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C12H7N7O2S/c20-9(14-11-15-17-18-16-11)6-5-13-12-19(10(6)21)7-3-1-2-4-8(7)22-12/h1-5H,(H2,14,15,16,17,18,20)
InChIKeyIVRZHCPGPPBIHN-UHFFFAOYSA-N
XLogP0.67
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-Oxo-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76316323
3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956485
4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-2-carboxamide
CID 12857950
Potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956492
4-Oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 381858
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-methylthio-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419517
N-(5-tetrazolyl)-7-fluoro-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419521
N-(5-tetrazolyl)-7-trifluoromethyl-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419528
N-(5-tetrazolyl)-7-amino-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419529

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 12857961) is 4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1nn[nH]n1)c1cnc2sc3ccccc3n2c1=O.
What is the InChIKey of 4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is IVRZHCPGPPBIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N7O2S/c20-9(14-11-15-17-18-16-11)6-5-13-12-19(10(6)21)7-3-1-2-4-8(7)22-12/h1-5H,(H2,14,15,16,17,18,20).
What are the key properties of 4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 313.30 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 12857961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).