prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H22N2O5S2 — CID 2132272

About prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2132272) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2132272
• Molecular Formula: C24H22N2O5S2
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.10
• IUPAC Name: prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccs1
• InChI: InChI=1S/C24H22N2O5S2/c1-5-10-31-23(28)20-14(2)25-24-26(21(20)18-7-6-11-32-18)22(27)19(33-24)13-15-12-16(29-3)8-9-17(15)30-4/h5-9,11-13,21H,1,10H2,2-4H3/b19-13-/t21-/m0/s1
• InChIKey: HJMSAACBDNLEMK-FNGUVFISSA-N
• XLogP: 3.04
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2132272) is prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccs1.

What is the InChIKey of prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HJMSAACBDNLEMK-FNGUVFISSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-5-10-31-23(28)20-14(2)25-24-26(21(20)18-7-6-11-32-18)22(27)19(33-24)13-15-12-16(29-3)8-9-17(15)30-4/h5-9,11-13,21H,1,10H2,2-4H3/b19-13-/t21-/m0/s1.

What are the key properties of prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2132272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).