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

C15H13N3O3S — CID 126469732

IUPAC3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=C(c1cnc2sc3ccccc3n2c1=O)N1CCC(O)C1
InChIInChI=1S/C15H13N3O3S/c19-9-5-6-17(8-9)13(20)10-7-16-15-18(14(10)21)11-3-1-2-4-12(11)22-15/h1-4,7,9,19H,5-6,8H2
InChIKeyQIUYJBKVWGBJSM-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.12
Rot. Bonds1

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

3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 126469732) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID126469732
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=C(c1cnc2sc3ccccc3n2c1=O)N1CCC(O)C1
InChIInChI=1S/C15H13N3O3S/c19-9-5-6-17(8-9)13(20)10-7-16-15-18(14(10)21)11-3-1-2-4-12(11)22-15/h1-4,7,9,19H,5-6,8H2
InChIKeyQIUYJBKVWGBJSM-UHFFFAOYSA-N
XLogP1.12
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 126469732) is 3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one is O=C(c1cnc2sc3ccccc3n2c1=O)N1CCC(O)C1.
What is the InChIKey of 3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is QIUYJBKVWGBJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c19-9-5-6-17(8-9)13(20)10-7-16-15-18(14(10)21)11-3-1-2-4-12(11)22-15/h1-4,7,9,19H,5-6,8H2.
What are the key properties of 3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 315.35 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypyrrolidine-1-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 126469732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).