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

C11H8N6S — CID 151233592

IUPAC3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole
SMILESC1=C(c2nn[nH]n2)CN2C(=N1)Sc1ccccc12
InChIInChI=1S/C11H8N6S/c1-2-4-9-8(3-1)17-6-7(5-12-11(17)18-9)10-13-15-16-14-10/h1-5H,6H2,(H,13,14,15,16)
InChIKeyNOUQVXVFTQJPAL-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.52
Rot. Bonds1

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

3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole (PubChem CID 151233592) has the molecular formula C11H8N6S and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole
PubChem CID151233592
Molecular FormulaC11H8N6S
Molecular Weight256.29 g/mol
Exact Mass256.05
IUPAC Name3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole
SMILESC1=C(c2nn[nH]n2)CN2C(=N1)Sc1ccccc12
InChIInChI=1S/C11H8N6S/c1-2-4-9-8(3-1)17-6-7(5-12-11(17)18-9)10-13-15-16-14-10/h1-5H,6H2,(H,13,14,15,16)
InChIKeyNOUQVXVFTQJPAL-UHFFFAOYSA-N
XLogP1.52
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12857958
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 Hydrochloride
CID 12956491
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
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
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)-4H-pyrimido[2,1-b][1,3]benzothiazole?
The IUPAC name of 3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole (CID 151233592) is 3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole?
The canonical SMILES for 3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole is C1=C(c2nn[nH]n2)CN2C(=N1)Sc1ccccc12.
What is the InChIKey of 3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole?
The InChIKey is NOUQVXVFTQJPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6S/c1-2-4-9-8(3-1)17-6-7(5-12-11(17)18-9)10-13-15-16-14-10/h1-5H,6H2,(H,13,14,15,16).
What are the key properties of 3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole?
3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole has a molecular weight of 256.29 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 151233592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).