ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H28BrN3O4S — CID 129443461

About ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443461) has the molecular formula C27H28BrN3O4S and a molecular weight of 570.51 g/mol. Its IUPAC name is ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443461
• Molecular Formula: C27H28BrN3O4S
• Molecular Weight: 570.51 g/mol
• Exact Mass: 569.10
• IUPAC Name: ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C27H28BrN3O4S/c1-5-30(6-2)20-13-10-18(21(32)15-20)14-22-25(33)31-24(17-8-11-19(28)12-9-17)23(26(34)35-7-3)16(4)29-27(31)36-22/h8-15,24,32H,5-7H2,1-4H3/t24-/m1/s1
• InChIKey: NPYFYZYMBUDPHU-XMMPIXPASA-N
• XLogP: 4.11
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443461) is ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccc(Br)cc1.

What is the InChIKey of ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NPYFYZYMBUDPHU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28BrN3O4S/c1-5-30(6-2)20-13-10-18(21(32)15-20)14-22-25(33)31-24(17-8-11-19(28)12-9-17)23(26(34)35-7-3)16(4)29-27(31)36-22/h8-15,24,32H,5-7H2,1-4H3/t24-/m1/s1.

What are the key properties of ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 570.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(4-bromophenyl)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).