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

C22H18N4O2S — CID 72947881

IUPAC3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc2nc(N3CN(c4ccccc4)c4ncccc4C3=O)sc2c1
InChIInChI=1S/C22H18N4O2S/c1-2-28-16-10-11-18-19(13-16)29-22(24-18)26-14-25(15-7-4-3-5-8-15)20-17(21(26)27)9-6-12-23-20/h3-13H,2,14H2,1H3
InChIKeySIBOZXRCSGPZGR-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.85
Rot. Bonds4

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

3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 72947881) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID72947881
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc2nc(N3CN(c4ccccc4)c4ncccc4C3=O)sc2c1
InChIInChI=1S/C22H18N4O2S/c1-2-28-16-10-11-18-19(13-16)29-22(24-18)26-14-25(15-7-4-3-5-8-15)20-17(21(26)27)9-6-12-23-20/h3-13H,2,14H2,1H3
InChIKeySIBOZXRCSGPZGR-UHFFFAOYSA-N
XLogP4.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.85
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-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one (CID 72947881) is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one is CCOc1ccc2nc(N3CN(c4ccccc4)c4ncccc4C3=O)sc2c1.
What is the InChIKey of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is SIBOZXRCSGPZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-2-28-16-10-11-18-19(13-16)29-22(24-18)26-14-25(15-7-4-3-5-8-15)20-17(21(26)27)9-6-12-23-20/h3-13H,2,14H2,1H3.
What are the key properties of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one?
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 402.48 g/mol, XLogP of 4.85, 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-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 72947881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).