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

C30H26N2O4S — CID 4213227

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

methyl 7-methyl-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4213227) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl 7-methyl-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-methyl-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4213227
• Molecular Formula: C30H26N2O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.16
• IUPAC Name: methyl 7-methyl-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4cccc(C)c4)cc3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C30H26N2O4S/c1-19-8-7-9-22(16-19)18-36-24-14-12-21(13-15-24)17-25-28(33)32-27(23-10-5-4-6-11-23)26(29(34)35-3)20(2)31-30(32)37-25/h4-17,27H,18H2,1-3H3
• InChIKey: HLBMZGBMWYQZGH-UHFFFAOYSA-N
• XLogP: 4.30
• 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	510.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 7-methyl-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4213227) is methyl 7-methyl-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-methyl-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4cccc(C)c4)cc3)c(=O)n2C1c1ccccc1.

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

The InChIKey is HLBMZGBMWYQZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-19-8-7-9-22(16-19)18-36-24-14-12-21(13-15-24)17-25-28(33)32-27(23-10-5-4-6-11-23)26(29(34)35-3)20(2)31-30(32)37-25/h4-17,27H,18H2,1-3H3.

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

methyl 7-methyl-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 510.62 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-methyl-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4213227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).