ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C38H34N2O5S — CID 126004514

About ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126004514) has the molecular formula C38H34N2O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126004514
• Molecular Formula: C38H34N2O5S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.22
• IUPAC Name: ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)ccc1OCc1ccccc1
• InChI: InChI=1S/C38H34N2O5S/c1-5-12-28-21-26(17-19-30(28)45-23-25-13-8-7-9-14-25)22-32-36(41)40-35(33(37(42)44-6-2)24(3)39-38(40)46-32)34-29-16-11-10-15-27(29)18-20-31(34)43-4/h5,7-11,13-22,35H,1,6,12,23H2,2-4H3/b32-22+/t35-/m1/s1
• InChIKey: OTBLMRVUSWFRSE-YUEMOGKHSA-N
• XLogP: 6.27
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
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 ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126004514) is ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)ccc1OCc1ccccc1.

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

The InChIKey is OTBLMRVUSWFRSE-YUEMOGKHSA-N. The full InChI is InChI=1S/C38H34N2O5S/c1-5-12-28-21-26(17-19-30(28)45-23-25-13-8-7-9-14-25)22-32-36(41)40-35(33(37(42)44-6-2)24(3)39-38(40)46-32)34-29-16-11-10-15-27(29)18-20-31(34)43-4/h5,7-11,13-22,35H,1,6,12,23H2,2-4H3/b32-22+/t35-/m1/s1.

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

ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 630.77 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126004514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).