3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride

C11H8ClN7S — CID 12956491

IUPAC3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride
SMILESCl.[H]/N=c1/c(-c2nn[nH]n2)cnc2sc3ccccc3n12
InChIInChI=1S/C11H7N7S.ClH/c12-9-6(10-14-16-17-15-10)5-13-11-18(9)7-3-1-2-4-8(7)19-11;/h1-5,12H,(H,14,15,16,17);1H/b12-9-;
InChIKeyMMKPJUIYADIXMK-MWMYENNMSA-N
MW305.75 g/mol
LogP1.63
Rot. Bonds1

About 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride

3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride (PubChem CID 12956491) has the molecular formula C11H8ClN7S and a molecular weight of 305.75 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride.

Molecular Properties

Compound Name3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride
PubChem CID12956491
Molecular FormulaC11H8ClN7S
Molecular Weight305.75 g/mol
Exact Mass305.03
IUPAC Name3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride
SMILESCl.[H]/N=c1/c(-c2nn[nH]n2)cnc2sc3ccccc3n12
InChIInChI=1S/C11H7N7S.ClH/c12-9-6(10-14-16-17-15-10)5-13-11-18(9)7-3-1-2-4-8(7)19-11;/h1-5,12H,(H,14,15,16,17);1H/b12-9-;
InChIKeyMMKPJUIYADIXMK-MWMYENNMSA-N
XLogP1.63
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 51.63
H-Bond Donors ≤ 52
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
3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine
CID 12956490
Potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956492
3-(1H-tetrazol-5-yl)-4H-pyrimido[2,1-b]benzothiazol-4-imine hydrobromide
CID 20433055
3-(1H-Tetrazol-5-yl)-4H-pyrimido[2,1-b]benzothiazol-4-thione
CID 20433070
CID 70487542
CID 70487542
3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole
CID 151233592
potassium;hydride;3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 173419981
potassium 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 20433052
3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344149

Frequently Asked Questions

What is the IUPAC name of 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride?
The IUPAC name of 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride (CID 12956491) is 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride.
What is the SMILES notation for 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride?
The canonical SMILES for 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride is Cl.[H]/N=c1/c(-c2nn[nH]n2)cnc2sc3ccccc3n12.
What is the InChIKey of 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride?
The InChIKey is MMKPJUIYADIXMK-MWMYENNMSA-N. The full InChI is InChI=1S/C11H7N7S.ClH/c12-9-6(10-14-16-17-15-10)5-13-11-18(9)7-3-1-2-4-8(7)19-11;/h1-5,12H,(H,14,15,16,17);1H/b12-9-;.
What are the key properties of 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride?
3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride has a molecular weight of 305.75 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine;hydrochloride is sourced from PubChem (CID 12956491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).