3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

C13H8N4OS — CID 1482398

IUPAC3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c(-c2ccn[nH]2)cnc2sc3ccccc3n12
InChIInChI=1S/C13H8N4OS/c18-12-8(9-5-6-15-16-9)7-14-13-17(12)10-3-1-2-4-11(10)19-13/h1-7H,(H,15,16)
InChIKeyCIEWTJIZRHGZTG-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.30
Rot. Bonds1

About 3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 1482398) has the molecular formula C13H8N4OS and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID1482398
Molecular FormulaC13H8N4OS
Molecular Weight268.30 g/mol
Exact Mass268.04
IUPAC Name3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c(-c2ccn[nH]2)cnc2sc3ccccc3n12
InChIInChI=1S/C13H8N4OS/c18-12-8(9-5-6-15-16-9)7-14-13-17(12)10-3-1-2-4-11(10)19-13/h1-7H,(H,15,16)
InChIKeyCIEWTJIZRHGZTG-UHFFFAOYSA-N
XLogP2.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 1482398) is 3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1c(-c2ccn[nH]2)cnc2sc3ccccc3n12.
What is the InChIKey of 3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is CIEWTJIZRHGZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4OS/c18-12-8(9-5-6-15-16-9)7-14-13-17(12)10-3-1-2-4-11(10)19-13/h1-7H,(H,15,16).
What are the key properties of 3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 268.30 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 1482398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).