methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28ClFN2O5S — CID 3502776

About methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3502776) has the molecular formula C28H28ClFN2O5S and a molecular weight of 559.06 g/mol. Its IUPAC name is methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3502776
• Molecular Formula: C28H28ClFN2O5S
• Molecular Weight: 559.06 g/mol
• Exact Mass: 558.14
• IUPAC Name: methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3c(F)cccc3Cl)c(=O)n2C1c1ccc(OCCC(C)C)c(OC)c1
• InChI: InChI=1S/C28H28ClFN2O5S/c1-15(2)11-12-37-21-10-9-17(13-22(21)35-4)25-24(27(34)36-5)16(3)31-28-32(25)26(33)23(38-28)14-18-19(29)7-6-8-20(18)30/h6-10,13-15,25H,11-12H2,1-5H3
• InChIKey: NTBHBGARFYUKMJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.06
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3502776) is methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3c(F)cccc3Cl)c(=O)n2C1c1ccc(OCCC(C)C)c(OC)c1.

What is the InChIKey of methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NTBHBGARFYUKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O5S/c1-15(2)11-12-37-21-10-9-17(13-22(21)35-4)25-24(27(34)36-5)16(3)31-28-32(25)26(33)23(38-28)14-18-19(29)7-6-8-20(18)30/h6-10,13-15,25H,11-12H2,1-5H3.

What are the key properties of methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.06 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3502776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).