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

C32H39N3O6S — CID 124555319

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

ethyl (2Z,5R)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124555319) has the molecular formula C32H39N3O6S and a molecular weight of 593.75 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124555319
• Molecular Formula: C32H39N3O6S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.26
• IUPAC Name: ethyl (2Z,5R)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C32H39N3O6S/c1-9-34(10-2)23-14-12-21(25(18-23)38-7)17-27-30(36)35-29(22-13-15-24(41-19(4)5)26(16-22)39-8)28(31(37)40-11-3)20(6)33-32(35)42-27/h12-19,29H,9-11H2,1-8H3/b27-17-/t29-/m1/s1
• InChIKey: KDJZEBFUIBQMRP-USDTVRPUSA-N
• XLogP: 4.45
• TPSA: 91.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	4.45
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'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124555319) is ethyl (2Z,5R)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

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

The InChIKey is KDJZEBFUIBQMRP-USDTVRPUSA-N. The full InChI is InChI=1S/C32H39N3O6S/c1-9-34(10-2)23-14-12-21(25(18-23)38-7)17-27-30(36)35-29(22-13-15-24(41-19(4)5)26(16-22)39-8)28(31(37)40-11-3)20(6)33-32(35)42-27/h12-19,29H,9-11H2,1-8H3/b27-17-/t29-/m1/s1.

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

ethyl (2Z,5R)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 593.75 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124555319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).