ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H37N5O7S — CID 126042905

About ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042905) has the molecular formula C32H37N5O7S and a molecular weight of 635.74 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042905
• Molecular Formula: C32H37N5O7S
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.24
• IUPAC Name: ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C32H37N5O7S/c1-7-43-31(39)28-20(4)33-32-36(29(28)21-8-11-25(44-19(2)3)26(17-21)42-6)30(38)27(45-32)18-22-16-23(9-10-24(22)37(40)41)35-14-12-34(5)13-15-35/h8-11,16-19,29H,7,12-15H2,1-6H3/b27-18-/t29-/m1/s1
• InChIKey: WGEAWQWLNILIJV-LAUBZIAYSA-N
• XLogP: 3.25
• TPSA: 128.74 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042905) is ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WGEAWQWLNILIJV-LAUBZIAYSA-N. The full InChI is InChI=1S/C32H37N5O7S/c1-7-43-31(39)28-20(4)33-32-36(29(28)21-8-11-25(44-19(2)3)26(17-21)42-6)30(38)27(45-32)18-22-16-23(9-10-24(22)37(40)41)35-14-12-34(5)13-15-35/h8-11,16-19,29H,7,12-15H2,1-6H3/b27-18-/t29-/m1/s1.

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

ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 635.74 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).