prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H29N3O6S — CID 6286366

About prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6286366) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6286366
• Molecular Formula: C29H29N3O6S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.18
• IUPAC Name: prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C29H29N3O6S/c1-7-14-37-28(35)25-17(2)30-29-32(26(25)20-10-13-22(38-18(3)33)23(16-20)36-6)27(34)24(39-29)15-19-8-11-21(12-9-19)31(4)5/h7-13,15-16,26H,1,14H2,2-6H3/b24-15-
• InChIKey: ZAPLQQINWWKFQI-IWIPYMOSSA-N
• XLogP: 2.96
• TPSA: 99.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6286366) is prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZAPLQQINWWKFQI-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-7-14-37-28(35)25-17(2)30-29-32(26(25)20-10-13-22(38-18(3)33)23(16-20)36-6)27(34)24(39-29)15-19-8-11-21(12-9-19)31(4)5/h7-13,15-16,26H,1,14H2,2-6H3/b24-15-.

What are the key properties of prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6286366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).