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

C29H31N3O3S — CID 40831649

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

ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40831649) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40831649
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1
• InChI: InChI=1S/C29H31N3O3S/c1-5-31(6-2)23-16-13-22(14-17-23)19-25-27(33)32-24(18-15-21-11-9-8-10-12-21)26(28(34)35-7-3)20(4)30-29(32)36-25/h8-19,24H,5-7H2,1-4H3/b18-15+,25-19+/t24-/m1/s1
• InChIKey: MTMMWWZCWPGIKB-GBNHVWNFSA-N
• XLogP: 4.31
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40831649) is ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1.

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

The InChIKey is MTMMWWZCWPGIKB-GBNHVWNFSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-5-31(6-2)23-16-13-22(14-17-23)19-25-27(33)32-24(18-15-21-11-9-8-10-12-21)26(28(34)35-7-3)20(4)30-29(32)36-25/h8-19,24H,5-7H2,1-4H3/b18-15+,25-19+/t24-/m1/s1.

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

ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40831649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).