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

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

ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126069040) has the molecular formula C33H30ClN3O3S and a molecular weight of 584.14 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	126069040
Molecular Formula	C33H30ClN3O3S
Molecular Weight	584.14 g/mol
Exact Mass	583.17
IUPAC Name	ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-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(N4CCCC4)cc3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChI	InChI=1S/C33H30ClN3O3S/c1-3-40-32(39)28-29(22-9-5-4-6-10-22)35-33-37(30(28)23-11-14-25(34)15-12-23)31(38)27(41-33)20-24-13-16-26(19-21(24)2)36-17-7-8-18-36/h4-6,9-16,19-20,30H,3,7-8,17-18H2,1-2H3/b27-20+/t30-/m1/s1
InChIKey	YLLQCOWNRSFSAU-WYQLEPPDSA-N
XLogP	5.50
TPSA	63.90 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.14
LogP ≤ 5	5.50
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126069040) is ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-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(N4CCCC4)cc3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is YLLQCOWNRSFSAU-WYQLEPPDSA-N. The full InChI is InChI=1S/C33H30ClN3O3S/c1-3-40-32(39)28-29(22-9-5-4-6-10-22)35-33-37(30(28)23-11-14-25(34)15-12-23)31(38)27(41-33)20-24-13-16-26(19-21(24)2)36-17-7-8-18-36/h4-6,9-16,19-20,30H,3,7-8,17-18H2,1-2H3/b27-20+/t30-/m1/s1.

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

ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 584.14 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126069040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).