(2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C30H28ClN3O4S — CID 1252700

About (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 1252700) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 1252700
• Molecular Formula: C30H28ClN3O4S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.15
• IUPAC Name: (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(C)n(-c5ccc(Cl)cc5)c4C)c(=O)n32)c(OC)c1
• InChI: InChI=1S/C30H28ClN3O4S/c1-16-13-20(18(3)33(16)22-9-7-21(31)8-10-22)14-26-29(36)34-28(24-12-11-23(37-5)15-25(24)38-6)27(19(4)35)17(2)32-30(34)39-26/h7-15,28H,1-6H3/b26-14+/t28-/m1/s1
• InChIKey: ZOUPJVPFCVMUOB-WQNUKSJVSA-N
• XLogP: 4.90
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 1252700) is (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(C)n(-c5ccc(Cl)cc5)c4C)c(=O)n32)c(OC)c1.

What is the InChIKey of (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is ZOUPJVPFCVMUOB-WQNUKSJVSA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-16-13-20(18(3)33(16)22-9-7-21(31)8-10-22)14-26-29(36)34-28(24-12-11-23(37-5)15-25(24)38-6)27(19(4)35)17(2)32-30(34)39-26/h7-15,28H,1-6H3/b26-14+/t28-/m1/s1.

What are the key properties of (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 562.09 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 1252700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).