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

C11H7N7S — CID 12956490

IUPAC3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine
SMILES[H]/N=c1/c(-c2nn[nH]n2)cnc2sc3ccccc3n12
InChIInChI=1S/C11H7N7S/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)/b12-9-
InChIKeyRIBBKCAHTBSPAX-XFXZXTDPSA-N
MW269.29 g/mol
LogP1.21
Rot. Bonds1

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

3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine (PubChem CID 12956490) has the molecular formula C11H7N7S and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine.

Molecular Properties

Compound Name3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine
PubChem CID12956490
Molecular FormulaC11H7N7S
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine
SMILES[H]/N=c1/c(-c2nn[nH]n2)cnc2sc3ccccc3n12
InChIInChI=1S/C11H7N7S/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)/b12-9-
InChIKeyRIBBKCAHTBSPAX-XFXZXTDPSA-N
XLogP1.21
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine?
The IUPAC name of 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine (CID 12956490) is 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine.
What is the SMILES notation for 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine?
The canonical SMILES for 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine is [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?
The InChIKey is RIBBKCAHTBSPAX-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H7N7S/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)/b12-9-.
What are the key properties of 3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine?
3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine has a molecular weight of 269.29 g/mol, XLogP of 1.21, 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 is sourced from PubChem (CID 12956490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).