3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one

C15H13N3O2S — CID 126470117

IUPAC3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=C(c1cnc2sc3ccccc3n2c1=O)N1CCCC1
InChIInChI=1S/C15H13N3O2S/c19-13(17-7-3-4-8-17)10-9-16-15-18(14(10)20)11-5-1-2-6-12(11)21-15/h1-2,5-6,9H,3-4,7-8H2
InChIKeyVZUCKWWECXFTFV-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.15
Rot. Bonds1

About 3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one

3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 126470117) has the molecular formula C15H13N3O2S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID126470117
Molecular FormulaC15H13N3O2S
Molecular Weight299.35 g/mol
Exact Mass299.07
IUPAC Name3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=C(c1cnc2sc3ccccc3n2c1=O)N1CCCC1
InChIInChI=1S/C15H13N3O2S/c19-13(17-7-3-4-8-17)10-9-16-15-18(14(10)20)11-5-1-2-6-12(11)21-15/h1-2,5-6,9H,3-4,7-8H2
InChIKeyVZUCKWWECXFTFV-UHFFFAOYSA-N
XLogP2.15
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 126470117) is 3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one is O=C(c1cnc2sc3ccccc3n2c1=O)N1CCCC1.
What is the InChIKey of 3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is VZUCKWWECXFTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-13(17-7-3-4-8-17)10-9-16-15-18(14(10)20)11-5-1-2-6-12(11)21-15/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 299.35 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 126470117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).