propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H34N2O7S — CID 6168636

About propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6168636) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6168636
• Molecular Formula: C30H34N2O7S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.21
• IUPAC Name: propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1OC
• InChI: InChI=1S/C30H34N2O7S/c1-7-8-13-38-22-12-10-20(16-24(22)37-6)27-26(29(35)39-17(2)3)18(4)31-30-32(27)28(34)25(40-30)15-19-9-11-21(33)23(14-19)36-5/h9-12,14-17,27,33H,7-8,13H2,1-6H3/b25-15-
• InChIKey: WJLZKZKBEMXNKJ-MYYYXRDXSA-N
• XLogP: 4.09
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6168636) is propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1OC.

What is the InChIKey of propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WJLZKZKBEMXNKJ-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-7-8-13-38-22-12-10-20(16-24(22)37-6)27-26(29(35)39-17(2)3)18(4)31-30-32(27)28(34)25(40-30)15-19-9-11-21(33)23(14-19)36-5/h9-12,14-17,27,33H,7-8,13H2,1-6H3/b25-15-.

What are the key properties of propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6168636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).