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

C30H36N4O6S — CID 126044554

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

ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044554) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126044554
• Molecular Formula: C30H36N4O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.24
• IUPAC Name: ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C30H36N4O6S/c1-7-38-29(36)26-19(4)31-30-34(27(26)20-8-10-22(39-18(2)3)23(16-20)37-6)28(35)24(41-30)17-21-9-11-25(40-21)33-14-12-32(5)13-15-33/h8-11,16-18,27H,7,12-15H2,1-6H3/b24-17-/t27-/m0/s1
• InChIKey: DQWXIDUVMDJDSB-VEOZPNHKSA-N
• XLogP: 2.94
• TPSA: 98.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044554) is ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

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

The InChIKey is DQWXIDUVMDJDSB-VEOZPNHKSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-7-38-29(36)26-19(4)31-30-34(27(26)20-8-10-22(39-18(2)3)23(16-20)37-6)28(35)24(41-30)17-21-9-11-25(40-21)33-14-12-32(5)13-15-33/h8-11,16-18,27H,7,12-15H2,1-6H3/b24-17-/t27-/m0/s1.

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

ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).