propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H29ClN2O5S — CID 124548854

About propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124548854) has the molecular formula C29H29ClN2O5S and a molecular weight of 553.08 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124548854
• Molecular Formula: C29H29ClN2O5S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.15
• IUPAC Name: propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OCC)c1O
• InChI: InChI=1S/C29H29ClN2O5S/c1-6-8-20-13-18(14-22(26(20)33)36-7-2)15-23-27(34)32-25(19-9-11-21(30)12-10-19)24(28(35)37-16(3)4)17(5)31-29(32)38-23/h6,9-16,25,33H,1,7-8H2,2-5H3/b23-15+/t25-/m0/s1
• InChIKey: RIAQXBWEIXKHQU-XXMKCSCWSA-N
• XLogP: 4.67
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124548854) is propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OCC)c1O.

What is the InChIKey of propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RIAQXBWEIXKHQU-XXMKCSCWSA-N. The full InChI is InChI=1S/C29H29ClN2O5S/c1-6-8-20-13-18(14-22(26(20)33)36-7-2)15-23-27(34)32-25(19-9-11-21(30)12-10-19)24(28(35)37-16(3)4)17(5)31-29(32)38-23/h6,9-16,25,33H,1,7-8H2,2-5H3/b23-15+/t25-/m0/s1.

What are the key properties of propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.08 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124548854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).