3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one

C22H17FN4O2S — CID 72947884

IUPAC3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc2nc(N3CN(c4ccc(F)cc4)c4ncccc4C3=O)sc2c1
InChIInChI=1S/C22H17FN4O2S/c1-2-29-16-9-10-18-19(12-16)30-22(25-18)27-13-26(15-7-5-14(23)6-8-15)20-17(21(27)28)4-3-11-24-20/h3-12H,2,13H2,1H3
InChIKeyGSWIDSJABZERMZ-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.99
Rot. Bonds4

About 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one

3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 72947884) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID72947884
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc2nc(N3CN(c4ccc(F)cc4)c4ncccc4C3=O)sc2c1
InChIInChI=1S/C22H17FN4O2S/c1-2-29-16-9-10-18-19(12-16)30-22(25-18)27-13-26(15-7-5-14(23)6-8-15)20-17(21(27)28)4-3-11-24-20/h3-12H,2,13H2,1H3
InChIKeyGSWIDSJABZERMZ-UHFFFAOYSA-N
XLogP4.99
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one (CID 72947884) is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one is CCOc1ccc2nc(N3CN(c4ccc(F)cc4)c4ncccc4C3=O)sc2c1.
What is the InChIKey of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is GSWIDSJABZERMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-2-29-16-9-10-18-19(12-16)30-22(25-18)27-13-26(15-7-5-14(23)6-8-15)20-17(21(27)28)4-3-11-24-20/h3-12H,2,13H2,1H3.
What are the key properties of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one?
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 420.47 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 72947884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).