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

C37H30N4O5S — CID 126188252

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

ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126188252) has the molecular formula C37H30N4O5S and a molecular weight of 642.74 g/mol. Its IUPAC name is ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126188252
• Molecular Formula: C37H30N4O5S
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.19
• IUPAC Name: ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4cccc5ccccc45)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C37H30N4O5S/c1-4-46-36(43)33-23(3)38-37-40(34(33)25-17-16-22(2)31(18-25)41(44)45)35(42)32(47-37)19-27-21-39(30-15-8-7-14-29(27)30)20-26-12-9-11-24-10-5-6-13-28(24)26/h5-19,21,34H,4,20H2,1-3H3/b32-19+/t34-/m0/s1
• InChIKey: HHLCRGWAJCPIJL-HWANIQDNSA-N
• XLogP: 6.17
• TPSA: 108.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	6.17
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 ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126188252) is ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4cccc5ccccc45)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is HHLCRGWAJCPIJL-HWANIQDNSA-N. The full InChI is InChI=1S/C37H30N4O5S/c1-4-46-36(43)33-23(3)38-37-40(34(33)25-17-16-22(2)31(18-25)41(44)45)35(42)32(47-37)19-27-21-39(30-15-8-7-14-29(27)30)20-26-12-9-11-24-10-5-6-13-28(24)26/h5-19,21,34H,4,20H2,1-3H3/b32-19+/t34-/m0/s1.

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

ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 642.74 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126188252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).