3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione

C22H16N4O3S — CID 72948078

IUPAC3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1ccc2nc(-n3c(=O)c4cccnc4n(-c4ccccc4)c3=O)sc2c1
InChIInChI=1S/C22H16N4O3S/c1-2-29-15-10-11-17-18(13-15)30-21(24-17)26-20(27)16-9-6-12-23-19(16)25(22(26)28)14-7-4-3-5-8-14/h3-13H,2H2,1H3
InChIKeyRDGQXGJSGJFAIS-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.55
Rot. Bonds4

About 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione

3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 72948078) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID72948078
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1ccc2nc(-n3c(=O)c4cccnc4n(-c4ccccc4)c3=O)sc2c1
InChIInChI=1S/C22H16N4O3S/c1-2-29-15-10-11-17-18(13-15)30-21(24-17)26-20(27)16-9-6-12-23-19(16)25(22(26)28)14-7-4-3-5-8-14/h3-13H,2H2,1H3
InChIKeyRDGQXGJSGJFAIS-UHFFFAOYSA-N
XLogP3.55
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione (CID 72948078) is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione is CCOc1ccc2nc(-n3c(=O)c4cccnc4n(-c4ccccc4)c3=O)sc2c1.
What is the InChIKey of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RDGQXGJSGJFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-2-29-15-10-11-17-18(13-15)30-21(24-17)26-20(27)16-9-6-12-23-19(16)25(22(26)28)14-7-4-3-5-8-14/h3-13H,2H2,1H3.
What are the key properties of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione?
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 416.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 72948078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).