ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26N2O5S — CID 124533711

About ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124533711) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124533711
• Molecular Formula: C30H26N2O5S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.16
• IUPAC Name: ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C30H26N2O5S/c1-3-36-23-17-19(15-16-22(23)33)18-24-28(34)32-27(21-13-9-6-10-14-21)25(29(35)37-4-2)26(31-30(32)38-24)20-11-7-5-8-12-20/h5-18,27,33H,3-4H2,1-2H3/b24-18-/t27-/m1/s1
• InChIKey: KVVHRUOYNMKSTA-UXAZKMGBSA-N
• XLogP: 4.04
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124533711) is ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KVVHRUOYNMKSTA-UXAZKMGBSA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-3-36-23-17-19(15-16-22(23)33)18-24-28(34)32-27(21-13-9-6-10-14-21)25(29(35)37-4-2)26(31-30(32)38-24)20-11-7-5-8-12-20/h5-18,27,33H,3-4H2,1-2H3/b24-18-/t27-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124533711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).