methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H24N2O5S — CID 126040058

About methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040058) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040058
• Molecular Formula: C27H24N2O5S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.14
• IUPAC Name: methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC
• InChI: InChI=1S/C27H24N2O5S/c1-5-15-34-24-18(13-10-14-20(24)32-3)16-21-25(30)29-23(17-11-8-7-9-12-17)22(26(31)33-4)19(6-2)28-27(29)35-21/h1,7-14,16,23H,6,15H2,2-4H3/b21-16+/t23-/m0/s1
• InChIKey: MJYLIIXLWPIBMT-HWYOBBEWSA-N
• XLogP: 2.82
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040058) is methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC.

What is the InChIKey of methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MJYLIIXLWPIBMT-HWYOBBEWSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-5-15-34-24-18(13-10-14-20(24)32-3)16-21-25(30)29-23(17-11-8-7-9-12-17)22(26(31)33-4)19(6-2)28-27(29)35-21/h1,7-14,16,23H,6,15H2,2-4H3/b21-16+/t23-/m0/s1.

What are the key properties of methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).