ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H35N5O7S — CID 129441659

About ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441659) has the molecular formula C35H35N5O7S and a molecular weight of 669.76 g/mol. Its IUPAC name is ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441659
• Molecular Formula: C35H35N5O7S
• Molecular Weight: 669.76 g/mol
• Exact Mass: 669.23
• IUPAC Name: ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C35H35N5O7S/c1-5-47-34(42)30-31(22-9-7-6-8-10-22)36-35-39(32(30)23-11-14-27(45-3)28(20-23)46-4)33(41)29(48-35)21-24-19-25(40(43)44)12-13-26(24)38-17-15-37(2)16-18-38/h6-14,19-21,32H,5,15-18H2,1-4H3/t32-/m0/s1
• InChIKey: AUTLOJLYIYBQDJ-YTTGMZPUSA-N
• XLogP: 3.61
• TPSA: 128.74 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.76
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441659) is ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AUTLOJLYIYBQDJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H35N5O7S/c1-5-47-34(42)30-31(22-9-7-6-8-10-22)36-35-39(32(30)23-11-14-27(45-3)28(20-23)46-4)33(41)29(48-35)21-24-19-25(40(43)44)12-13-26(24)38-17-15-37(2)16-18-38/h6-14,19-21,32H,5,15-18H2,1-4H3/t32-/m0/s1.

What are the key properties of ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 669.76 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).