7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile

C14H11N3OS — CID 8003181

IUPAC7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
SMILESCCc1ccc2sc3nc(=O)c(C#N)c(C)n3c2c1
InChIInChI=1S/C14H11N3OS/c1-3-9-4-5-12-11(6-9)17-8(2)10(7-15)13(18)16-14(17)19-12/h4-6H,3H2,1-2H3
InChIKeyUDOKOVQTXGYMLU-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.65
Rot. Bonds1

About 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile

7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile (PubChem CID 8003181) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile.

Molecular Properties

Compound Name7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
PubChem CID8003181
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
SMILESCCc1ccc2sc3nc(=O)c(C#N)c(C)n3c2c1
InChIInChI=1S/C14H11N3OS/c1-3-9-4-5-12-11(6-9)17-8(2)10(7-15)13(18)16-14(17)19-12/h4-6H,3H2,1-2H3
InChIKeyUDOKOVQTXGYMLU-UHFFFAOYSA-N
XLogP2.65
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The IUPAC name of 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile (CID 8003181) is 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile.
What is the SMILES notation for 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The canonical SMILES for 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile is CCc1ccc2sc3nc(=O)c(C#N)c(C)n3c2c1.
What is the InChIKey of 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The InChIKey is UDOKOVQTXGYMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-3-9-4-5-12-11(6-9)17-8(2)10(7-15)13(18)16-14(17)19-12/h4-6H,3H2,1-2H3.
What are the key properties of 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile has a molecular weight of 269.33 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-methyl-2-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile is sourced from PubChem (CID 8003181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).