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

C34H27N5O5S — CID 126190065

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

ethyl (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126190065) has the molecular formula C34H27N5O5S and a molecular weight of 617.69 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126190065
• Molecular Formula: C34H27N5O5S
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.17
• IUPAC Name: ethyl (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C34H27N5O5S/c1-4-44-33(41)30-21(3)36-34-38(31(30)22-14-13-20(2)28(15-22)39(42)43)32(40)29(45-34)16-25-19-37(27-12-8-7-11-26(25)27)18-24-10-6-5-9-23(24)17-35/h5-16,19,31H,4,18H2,1-3H3/b29-16+/t31-/m1/s1
• InChIKey: SWIUDYQZNFXMSG-SOJUGJLBSA-N
• XLogP: 4.89
• TPSA: 132.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	4.89
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,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126190065) is ethyl (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is SWIUDYQZNFXMSG-SOJUGJLBSA-N. The full InChI is InChI=1S/C34H27N5O5S/c1-4-44-33(41)30-21(3)36-34-38(31(30)22-14-13-20(2)28(15-22)39(42)43)32(40)29(45-34)16-25-19-37(27-12-8-7-11-26(25)27)18-24-10-6-5-9-23(24)17-35/h5-16,19,31H,4,18H2,1-3H3/b29-16+/t31-/m1/s1.

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

ethyl (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 617.69 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126190065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).