methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H23N3O3S2 — CID 23853968

About methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23853968) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23853968
• Molecular Formula: C26H23N3O3S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.12
• IUPAC Name: methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccccc4)c3C)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C26H23N3O3S2/c1-15-13-18(17(3)28(15)19-9-6-5-7-10-19)14-21-24(30)29-23(20-11-8-12-33-20)22(25(31)32-4)16(2)27-26(29)34-21/h5-14,23H,1-4H3
• InChIKey: KMVFRIUZPVIMDR-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23853968) is methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)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 methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccccc4)c3C)c(=O)n2C1c1cccs1.

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

The InChIKey is KMVFRIUZPVIMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-15-13-18(17(3)28(15)19-9-6-5-7-10-19)14-21-24(30)29-23(20-11-8-12-33-20)22(25(31)32-4)16(2)27-26(29)34-21/h5-14,23H,1-4H3.

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

methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23853968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).