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

C21H21N3O3S2 — CID 23731773

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

methyl 7-methyl-3-oxo-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23731773) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is methyl 7-methyl-3-oxo-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-methyl-3-oxo-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23731773
• Molecular Formula: C21H21N3O3S2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.10
• IUPAC Name: methyl 7-methyl-3-oxo-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(C)c3C)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C21H21N3O3S2/c1-11-9-14(13(3)23(11)4)10-16-19(25)24-18(15-7-6-8-28-15)17(20(26)27-5)12(2)22-21(24)29-16/h6-10,18H,1-5H3
• InChIKey: UFXCOHMBTUCDLM-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 7-methyl-3-oxo-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23731773) is methyl 7-methyl-3-oxo-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is UFXCOHMBTUCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-11-9-14(13(3)23(11)4)10-16-19(25)24-18(15-7-6-8-28-15)17(20(26)27-5)12(2)22-21(24)29-16/h6-10,18H,1-5H3.

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

methyl 7-methyl-3-oxo-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-methyl-3-oxo-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23731773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).