4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid

C11H6N2O3S — CID 2725859

IUPAC4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid
SMILESO=C(O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C11H6N2O3S/c14-9-6(10(15)16)5-12-11-13(9)7-3-1-2-4-8(7)17-11/h1-5H,(H,15,16)
InChIKeyPIINGSXUWUVNKU-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.61
Rot. Bonds1

About 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid

4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid (PubChem CID 2725859) has the molecular formula C11H6N2O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid
PubChem CID2725859
Molecular FormulaC11H6N2O3S
Molecular Weight246.25 g/mol
Exact Mass246.01
IUPAC Name4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid
SMILESO=C(O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C11H6N2O3S/c14-9-6(10(15)16)5-12-11-13(9)7-3-1-2-4-8(7)17-11/h1-5H,(H,15,16)
InChIKeyPIINGSXUWUVNKU-UHFFFAOYSA-N
XLogP1.61
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid?
The IUPAC name of 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid (CID 2725859) is 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid.
What is the SMILES notation for 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid?
The canonical SMILES for 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid is O=C(O)c1cnc2sc3ccccc3n2c1=O.
What is the InChIKey of 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid?
The InChIKey is PIINGSXUWUVNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O3S/c14-9-6(10(15)16)5-12-11-13(9)7-3-1-2-4-8(7)17-11/h1-5H,(H,15,16).
What are the key properties of 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid?
4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid has a molecular weight of 246.25 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylic acid is sourced from PubChem (CID 2725859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).