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

C26H22N4O5S — CID 126364724

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

ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126364724) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-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,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126364724
• Molecular Formula: C26H22N4O5S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.13
• IUPAC Name: ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-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/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22N4O5S/c1-4-35-25(32)22-15(3)28-26-29(23(22)16-10-9-14(2)20(11-16)30(33)34)24(31)21(36-26)12-17-13-27-19-8-6-5-7-18(17)19/h5-13,23,27H,4H2,1-3H3/b21-12+/t23-/m0/s1
• InChIKey: NKBFYJVHRLJTMI-NWKGEQBZSA-N
• XLogP: 3.50
• TPSA: 119.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,5S)-2-(1H-indol-3-ylmethylidene)-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,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126364724) is ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-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,5S)-2-(1H-indol-3-ylmethylidene)-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,5S)-2-(1H-indol-3-ylmethylidene)-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/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is NKBFYJVHRLJTMI-NWKGEQBZSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-4-35-25(32)22-15(3)28-26-29(23(22)16-10-9-14(2)20(11-16)30(33)34)24(31)21(36-26)12-17-13-27-19-8-6-5-7-18(17)19/h5-13,23,27H,4H2,1-3H3/b21-12+/t23-/m0/s1.

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

ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126364724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).