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

C30H24N2O4S — CID 126047346

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

methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047346) has the molecular formula C30H24N2O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047346
• Molecular Formula: C30H24N2O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.15
• IUPAC Name: methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2
• InChI: InChI=1S/C30H24N2O4S/c1-4-17-36-24-16-15-19-11-9-10-14-21(19)22(24)18-25-28(33)32-27(20-12-7-6-8-13-20)26(29(34)35-3)23(5-2)31-30(32)37-25/h1,6-16,18,27H,5,17H2,2-3H3/b25-18+/t27-/m1/s1
• InChIKey: IRWYYBNPTYEAIZ-NTWBUQQASA-N
• XLogP: 3.96
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.96
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 methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047346) is methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2.

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

The InChIKey is IRWYYBNPTYEAIZ-NTWBUQQASA-N. The full InChI is InChI=1S/C30H24N2O4S/c1-4-17-36-24-16-15-19-11-9-10-14-21(19)22(24)18-25-28(33)32-27(20-12-7-6-8-13-20)26(29(34)35-3)23(5-2)31-30(32)37-25/h1,6-16,18,27H,5,17H2,2-3H3/b25-18+/t27-/m1/s1.

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

methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126047346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).