3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

C15H14N6OS — CID 15090433

IUPAC3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCC(C)(C)n1nnc(-c2cnc3sc4ccccc4n3c2=O)n1
InChIInChI=1S/C15H14N6OS/c1-15(2,3)21-18-12(17-19-21)9-8-16-14-20(13(9)22)10-6-4-5-7-11(10)23-14/h4-8H,1-3H3
InChIKeyHVBBJZLRXIXVLH-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.32
Rot. Bonds1

About 3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 15090433) has the molecular formula C15H14N6OS and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID15090433
Molecular FormulaC15H14N6OS
Molecular Weight326.38 g/mol
Exact Mass326.09
IUPAC Name3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCC(C)(C)n1nnc(-c2cnc3sc4ccccc4n3c2=O)n1
InChIInChI=1S/C15H14N6OS/c1-15(2,3)21-18-12(17-19-21)9-8-16-14-20(13(9)22)10-6-4-5-7-11(10)23-14/h4-8H,1-3H3
InChIKeyHVBBJZLRXIXVLH-UHFFFAOYSA-N
XLogP2.32
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-Tetrazolyl)-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 12857961
3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956485
7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956487
7,9-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956488
8-Chloro-3-(1H-tetrazol-5-yl)-4H-pyrimido(2,1-b)(1,3)benzothiazol-4-one
CID 340008
2-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12857958
7-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956486
Potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956492
8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 13370887
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 15090433) is 3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is CC(C)(C)n1nnc(-c2cnc3sc4ccccc4n3c2=O)n1.
What is the InChIKey of 3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is HVBBJZLRXIXVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c1-15(2,3)21-18-12(17-19-21)9-8-16-14-20(13(9)22)10-6-4-5-7-11(10)23-14/h4-8H,1-3H3.
What are the key properties of 3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 326.38 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyltetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 15090433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).