2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile

C16H11N3O3S — CID 11099413

IUPAC2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
SMILESCC(=O)C(C(C)=O)c1nc2sc3ccccc3n2c(=O)c1C#N
InChIInChI=1S/C16H11N3O3S/c1-8(20)13(9(2)21)14-10(7-17)15(22)19-11-5-3-4-6-12(11)23-16(19)18-14/h3-6,13H,1-2H3
InChIKeyRBTVEVQDXFQQSQ-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.04
Rot. Bonds3

About 2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile

2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile (PubChem CID 11099413) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile.

Molecular Properties

Compound Name2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
PubChem CID11099413
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
SMILESCC(=O)C(C(C)=O)c1nc2sc3ccccc3n2c(=O)c1C#N
InChIInChI=1S/C16H11N3O3S/c1-8(20)13(9(2)21)14-10(7-17)15(22)19-11-5-3-4-6-12(11)23-16(19)18-14/h3-6,13H,1-2H3
InChIKeyRBTVEVQDXFQQSQ-UHFFFAOYSA-N
XLogP2.04
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The IUPAC name of 2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile (CID 11099413) is 2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile.
What is the SMILES notation for 2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The canonical SMILES for 2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile is CC(=O)C(C(C)=O)c1nc2sc3ccccc3n2c(=O)c1C#N.
What is the InChIKey of 2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The InChIKey is RBTVEVQDXFQQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c1-8(20)13(9(2)21)14-10(7-17)15(22)19-11-5-3-4-6-12(11)23-16(19)18-14/h3-6,13H,1-2H3.
What are the key properties of 2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile has a molecular weight of 325.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile is sourced from PubChem (CID 11099413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).