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

C35H32N4O6S — CID 126042989

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

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042989) has the molecular formula C35H32N4O6S and a molecular weight of 636.73 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042989
• Molecular Formula: C35H32N4O6S
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.20
• IUPAC Name: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(Cc5ccc([N+](=O)[O-])cc5)c5ccccc45)c(=O)n32)cc1
• InChI: InChI=1S/C35H32N4O6S/c1-5-44-27-16-12-24(13-17-27)32-31(34(41)45-21(2)3)22(4)36-35-38(32)33(40)30(46-35)18-25-20-37(29-9-7-6-8-28(25)29)19-23-10-14-26(15-11-23)39(42)43/h6-18,20-21,32H,5,19H2,1-4H3/b30-18+/t32-/m0/s1
• InChIKey: RREWNIMKMAIOAY-KOHOJCOXSA-N
• XLogP: 5.50
• TPSA: 117.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	5.50
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 propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042989) is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(Cc5ccc([N+](=O)[O-])cc5)c5ccccc45)c(=O)n32)cc1.

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

The InChIKey is RREWNIMKMAIOAY-KOHOJCOXSA-N. The full InChI is InChI=1S/C35H32N4O6S/c1-5-44-27-16-12-24(13-17-27)32-31(34(41)45-21(2)3)22(4)36-35-38(32)33(40)30(46-35)18-25-20-37(29-9-7-6-8-28(25)29)19-23-10-14-26(15-11-23)39(42)43/h6-18,20-21,32H,5,19H2,1-4H3/b30-18+/t32-/m0/s1.

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

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 636.73 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).