methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H22ClN3O6S — CID 23987977

About methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23987977) has the molecular formula C29H22ClN3O6S and a molecular weight of 576.03 g/mol. Its IUPAC name is methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23987977
• Molecular Formula: C29H22ClN3O6S
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.09
• IUPAC Name: methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCc4ccccc4)c3)c(=O)n2C1c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H22ClN3O6S/c1-17-25(28(35)38-2)26(20-11-12-22(30)23(15-20)33(36)37)32-27(34)24(40-29(32)31-17)14-19-9-6-10-21(13-19)39-16-18-7-4-3-5-8-18/h3-15,26H,16H2,1-2H3
• InChIKey: GVJSNMRDQVNOES-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23987977) is methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCc4ccccc4)c3)c(=O)n2C1c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is GVJSNMRDQVNOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O6S/c1-17-25(28(35)38-2)26(20-11-12-22(30)23(15-20)33(36)37)32-27(34)24(40-29(32)31-17)14-19-9-6-10-21(13-19)39-16-18-7-4-3-5-8-18/h3-15,26H,16H2,1-2H3.

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

methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 576.03 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23987977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).