methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H27N5O8S — CID 117069279

About methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 117069279) has the molecular formula C34H27N5O8S and a molecular weight of 665.68 g/mol. Its IUPAC name is methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 117069279
• Molecular Formula: C34H27N5O8S
• Molecular Weight: 665.68 g/mol
• Exact Mass: 665.16
• IUPAC Name: methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C34H27N5O8S/c1-19-29(33(42)46-4)31(22-13-14-26(47-20(2)40)27(16-22)45-3)38-32(41)28(48-34(38)35-19)17-23-18-37(24-10-6-5-7-11-24)36-30(23)21-9-8-12-25(15-21)39(43)44/h5-18,31H,1-4H3/b28-17+
• InChIKey: LINPHSMWTSWCMQ-OGLMXYFKSA-N
• XLogP: 4.10
• TPSA: 157.15 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 117069279) is methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is LINPHSMWTSWCMQ-OGLMXYFKSA-N. The full InChI is InChI=1S/C34H27N5O8S/c1-19-29(33(42)46-4)31(22-13-14-26(47-20(2)40)27(16-22)45-3)38-32(41)28(48-34(38)35-19)17-23-18-37(24-10-6-5-7-11-24)36-30(23)21-9-8-12-25(15-21)39(43)44/h5-18,31H,1-4H3/b28-17+.

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

methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 665.68 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 117069279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).