2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H38N2O5S — CID 6530336

About 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6530336) has the molecular formula C33H38N2O5S and a molecular weight of 574.74 g/mol. Its IUPAC name is 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6530336
• Molecular Formula: C33H38N2O5S
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.25
• IUPAC Name: 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\C=C\c4ccccc4)c(=O)n32)cc1OC
• InChI: InChI=1S/C33H38N2O5S/c1-6-7-11-19-39-26-18-17-25(20-27(26)38-5)30-29(32(37)40-21-22(2)3)23(4)34-33-35(30)31(36)28(41-33)16-12-15-24-13-9-8-10-14-24/h8-10,12-18,20,22,30H,6-7,11,19,21H2,1-5H3/b15-12+,28-16-
• InChIKey: GAKNJOGERWIJMC-ZPTVFTJFSA-N
• XLogP: 5.68
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6530336) is 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\C=C\c4ccccc4)c(=O)n32)cc1OC.

What is the InChIKey of 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GAKNJOGERWIJMC-ZPTVFTJFSA-N. The full InChI is InChI=1S/C33H38N2O5S/c1-6-7-11-19-39-26-18-17-25(20-27(26)38-5)30-29(32(37)40-21-22(2)3)23(4)34-33-35(30)31(36)28(41-33)16-12-15-24-13-9-8-10-14-24/h8-10,12-18,20,22,30H,6-7,11,19,21H2,1-5H3/b15-12+,28-16-.

What are the key properties of 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 574.74 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6530336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).