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

C13H14N2OS — CID 91372587

IUPACethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCC.Cc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C11H8N2OS.C2H6/c1-7-6-10(14)13-8-4-2-3-5-9(8)15-11(13)12-7;1-2/h2-6H,1H3;1-2H3
InChIKeyLXRHQFRAKAFHKL-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.24
Rot. Bonds

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

ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 91372587) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Nameethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID91372587
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Nameethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCC.Cc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C11H8N2OS.C2H6/c1-7-6-10(14)13-8-4-2-3-5-9(8)15-11(13)12-7;1-2/h2-6H,1H3;1-2H3
InChIKeyLXRHQFRAKAFHKL-UHFFFAOYSA-N
XLogP3.24
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one (CID 91372587) is ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one is CC.Cc1cc(=O)n2c(n1)sc1ccccc12.
What is the InChIKey of ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is LXRHQFRAKAFHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS.C2H6/c1-7-6-10(14)13-8-4-2-3-5-9(8)15-11(13)12-7;1-2/h2-6H,1H3;1-2H3.
What are the key properties of ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 246.34 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 91372587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).