potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

C11H5KN6OS — CID 12956492

IUPACpotassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c(-c2nnn[n-]2)cnc2sc3ccccc3n12.[K+]
InChIInChI=1S/C11H5N6OS.K/c18-10-6(9-13-15-16-14-9)5-12-11-17(10)7-3-1-2-4-8(7)19-11;/h1-5H;/q-1;+1
InChIKeyRDHNNOHSFIOLDY-UHFFFAOYSA-N
MW308.37 g/mol
LogP-2.28
Rot. Bonds1

About potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 12956492) has the molecular formula C11H5KN6OS and a molecular weight of 308.37 g/mol. Its IUPAC name is potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Namepotassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID12956492
Molecular FormulaC11H5KN6OS
Molecular Weight308.37 g/mol
Exact Mass307.99
IUPAC Namepotassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c(-c2nnn[n-]2)cnc2sc3ccccc3n12.[K+]
InChIInChI=1S/C11H5N6OS.K/c18-10-6(9-13-15-16-14-9)5-12-11-17(10)7-3-1-2-4-8(7)19-11;/h1-5H;/q-1;+1
InChIKeyRDHNNOHSFIOLDY-UHFFFAOYSA-N
XLogP-2.28
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 5-2.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine
CID 12956490
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
7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 21419507
N-(5-tetrazolyl)-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419540
3-(1H-Tetrazol-5-yl)-4H-pyrimido[2,1-b]-benzothiazol-4-imine Hydrochloride
CID 12956491
8-nitro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 13370887

Frequently Asked Questions

What is the IUPAC name of potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 12956492) is potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1c(-c2nnn[n-]2)cnc2sc3ccccc3n12.[K+].
What is the InChIKey of potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is RDHNNOHSFIOLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N6OS.K/c18-10-6(9-13-15-16-14-9)5-12-11-17(10)7-3-1-2-4-8(7)19-11;/h1-5H;/q-1;+1.
What are the key properties of potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 308.37 g/mol, XLogP of -2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 12956492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).