ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H26N2O4S — CID 4693731

About ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4693731) has the molecular formula C35H26N2O4S and a molecular weight of 570.67 g/mol. Its IUPAC name is ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4693731
• Molecular Formula: C35H26N2O4S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.16
• IUPAC Name: ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1ccc2ccccc2c1C=c1sc2n(c1=O)C(c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2
• InChI: InChI=1S/C35H26N2O4S/c1-3-21-41-28-20-19-23-13-11-12-18-26(23)27(28)22-29-33(38)37-32(25-16-9-6-10-17-25)30(34(39)40-4-2)31(36-35(37)42-29)24-14-7-5-8-15-24/h1,5-20,22,32H,4,21H2,2H3
• InChIKey: XWZGSTCLSBUBLV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4693731) is ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccc2ccccc2c1C=c1sc2n(c1=O)C(c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2.

What is the InChIKey of ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XWZGSTCLSBUBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O4S/c1-3-21-41-28-20-19-23-13-11-12-18-26(23)27(28)22-29-33(38)37-32(25-16-9-6-10-17-25)30(34(39)40-4-2)31(36-35(37)42-29)24-14-7-5-8-15-24/h1,5-20,22,32H,4,21H2,2H3.

What are the key properties of ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-oxo-5,7-diphenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4693731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).