2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one

C11H8N2O2S — CID 135473079

IUPAC2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1c(O)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C11H8N2O2S/c1-6-9(14)12-11-13(10(6)15)7-4-2-3-5-8(7)16-11/h2-5,14H,1H3
InChIKeyNPPLYNHERLXKPL-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.92
Rot. Bonds

About 2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one

2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 135473079) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID135473079
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1c(O)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C11H8N2O2S/c1-6-9(14)12-11-13(10(6)15)7-4-2-3-5-8(7)16-11/h2-5,14H,1H3
InChIKeyNPPLYNHERLXKPL-UHFFFAOYSA-N
XLogP1.92
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one (CID 135473079) is 2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one is Cc1c(O)nc2sc3ccccc3n2c1=O.
What is the InChIKey of 2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is NPPLYNHERLXKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c1-6-9(14)12-11-13(10(6)15)7-4-2-3-5-8(7)16-11/h2-5,14H,1H3.
What are the key properties of 2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 232.26 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 135473079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).