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

C27H29N3O4S — CID 40822240

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

ethyl (2Z,5S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40822240) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40822240
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: ethyl (2Z,5S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C27H29N3O4S/c1-5-29(6-2)20-14-13-19(21(31)16-20)15-22-25(32)30-24(18-11-9-8-10-12-18)23(26(33)34-7-3)17(4)28-27(30)35-22/h8-16,24,31H,5-7H2,1-4H3/b22-15-/t24-/m0/s1
• InChIKey: ZGWKNQQXDCFJFI-FCKOQQNDSA-N
• XLogP: 3.35
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	3.35
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 (2Z,5S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40822240) is ethyl (2Z,5S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is ZGWKNQQXDCFJFI-FCKOQQNDSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-5-29(6-2)20-14-13-19(21(31)16-20)15-22-25(32)30-24(18-11-9-8-10-12-18)23(26(33)34-7-3)17(4)28-27(30)35-22/h8-16,24,31H,5-7H2,1-4H3/b22-15-/t24-/m0/s1.

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

ethyl (2Z,5S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40822240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).