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

C33H33N3O5S — CID 126009201

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

ethyl (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126009201) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126009201
• Molecular Formula: C33H33N3O5S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.21
• IUPAC Name: ethyl (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C33H33N3O5S/c1-5-35(6-2)24-17-16-22(26(37)20-24)19-27-31(38)36-30(23-14-11-15-25(18-23)40-4)28(32(39)41-7-3)29(34-33(36)42-27)21-12-9-8-10-13-21/h8-20,30,37H,5-7H2,1-4H3/b27-19-/t30-/m1/s1
• InChIKey: VIXAISHWKGTLEL-ZHGFHMGHSA-N
• XLogP: 4.50
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126009201) is ethyl (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1cccc(OC)c1.

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

The InChIKey is VIXAISHWKGTLEL-ZHGFHMGHSA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-5-35(6-2)24-17-16-22(26(37)20-24)19-27-31(38)36-30(23-14-11-15-25(18-23)40-4)28(32(39)41-7-3)29(34-33(36)42-27)21-12-9-8-10-13-21/h8-20,30,37H,5-7H2,1-4H3/b27-19-/t30-/m1/s1.

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

ethyl (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 583.71 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126009201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).