7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

C11H5ClN6OS — CID 12956486

IUPAC7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c(-c2nn[nH]n2)cnc2sc3ccc(Cl)cc3n12
InChIInChI=1S/C11H5ClN6OS/c12-5-1-2-8-7(3-5)18-10(19)6(4-13-11(18)20-8)9-14-16-17-15-9/h1-4H,(H,14,15,16,17)
InChIKeyMLCYFRQCVAVBQZ-UHFFFAOYSA-N
MW304.72 g/mol
LogP1.74
Rot. Bonds1

About 7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 12956486) has the molecular formula C11H5ClN6OS and a molecular weight of 304.72 g/mol. Its IUPAC name is 7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID12956486
Molecular FormulaC11H5ClN6OS
Molecular Weight304.72 g/mol
Exact Mass303.99
IUPAC Name7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c(-c2nn[nH]n2)cnc2sc3ccc(Cl)cc3n12
InChIInChI=1S/C11H5ClN6OS/c12-5-1-2-8-7(3-5)18-10(19)6(4-13-11(18)20-8)9-14-16-17-15-9/h1-4H,(H,14,15,16,17)
InChIKeyMLCYFRQCVAVBQZ-UHFFFAOYSA-N
XLogP1.74
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956485
8-Chloro-3-(1H-tetrazol-5-yl)-4H-pyrimido(2,1-b)(1,3)benzothiazol-4-one
CID 340008
Potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956492
N-(5-tetrazolyl)-7-chloro-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419494
N-(5-Tetrazolyl)-7-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419508
N-(5-tetrazolyl)-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419536
CID 70487542
CID 70487542
potassium;hydride;3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 173419981
3-(2-Tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 15090433
potassium 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 20433052

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 12956486) is 7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1c(-c2nn[nH]n2)cnc2sc3ccc(Cl)cc3n12.
What is the InChIKey of 7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is MLCYFRQCVAVBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClN6OS/c12-5-1-2-8-7(3-5)18-10(19)6(4-13-11(18)20-8)9-14-16-17-15-9/h1-4H,(H,14,15,16,17).
What are the key properties of 7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 304.72 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 12956486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).