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

C29H31N5O6S — CID 129443992

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

ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443992) has the molecular formula C29H31N5O6S and a molecular weight of 577.66 g/mol. Its IUPAC name is ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443992
• Molecular Formula: C29H31N5O6S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.20
• IUPAC Name: ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C29H31N5O6S/c1-5-40-28(36)25-18(2)30-29-33(26(25)19-6-9-22(39-4)10-7-19)27(35)24(41-29)17-20-16-21(34(37)38)8-11-23(20)32-14-12-31(3)13-15-32/h6-11,16-17,26H,5,12-15H2,1-4H3/t26-/m0/s1
• InChIKey: QRCBRZXJRCTDFC-SANMLTNESA-N
• XLogP: 2.47
• TPSA: 119.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443992) is ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is QRCBRZXJRCTDFC-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N5O6S/c1-5-40-28(36)25-18(2)30-29-33(26(25)19-6-9-22(39-4)10-7-19)27(35)24(41-29)17-20-16-21(34(37)38)8-11-23(20)32-14-12-31(3)13-15-32/h6-11,16-17,26H,5,12-15H2,1-4H3/t26-/m0/s1.

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

ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.66 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).