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

C33H28N4O6S — CID 11839997

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

ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11839997) has the molecular formula C33H28N4O6S and a molecular weight of 608.68 g/mol. Its IUPAC name is ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 11839997
• Molecular Formula: C33H28N4O6S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.17
• IUPAC Name: ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4ccccc4n3Cc3ccccc3[N+](=O)[O-])c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C33H28N4O6S/c1-4-43-32(39)29-20(2)34-33-36(30(29)21-13-15-25(42-3)16-14-21)31(38)28(44-33)18-24-17-22-9-5-7-11-26(22)35(24)19-23-10-6-8-12-27(23)37(40)41/h5-18,30H,4,19H2,1-3H3/b28-18+
• InChIKey: BFQVSEMWIVWFLC-MTDXEUNCSA-N
• XLogP: 4.72
• TPSA: 117.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11839997) is ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4ccccc4n3Cc3ccccc3[N+](=O)[O-])c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is BFQVSEMWIVWFLC-MTDXEUNCSA-N. The full InChI is InChI=1S/C33H28N4O6S/c1-4-43-32(39)29-20(2)34-33-36(30(29)21-13-15-25(42-3)16-14-21)31(38)28(44-33)18-24-17-22-9-5-7-11-26(22)35(24)19-23-10-6-8-12-27(23)37(40)41/h5-18,30H,4,19H2,1-3H3/b28-18+.

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

ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 608.68 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11839997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).