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

C37H28ClN3O3S — CID 126000429

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

ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126000429) has the molecular formula C37H28ClN3O3S and a molecular weight of 630.17 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(5-methyl-2-phenyl-1H-indol-3-yl)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-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126000429
• Molecular Formula: C37H28ClN3O3S
• Molecular Weight: 630.17 g/mol
• Exact Mass: 629.15
• IUPAC Name: ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(5-methyl-2-phenyl-1H-indol-3-yl)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/c3c(-c4ccccc4)[nH]c4ccc(C)cc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C37H28ClN3O3S/c1-3-44-36(43)31-33(24-12-8-5-9-13-24)40-37-41(34(31)25-15-17-26(38)18-16-25)35(42)30(45-37)21-28-27-20-22(2)14-19-29(27)39-32(28)23-10-6-4-7-11-23/h4-21,34,39H,3H2,1-2H3/b30-21+/t34-/m1/s1
• InChIKey: FYBMEHDIYUEGDC-FMSLYGATSA-N
• XLogP: 7.05
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.17
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(5-methyl-2-phenyl-1H-indol-3-yl)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-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126000429) is ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(5-methyl-2-phenyl-1H-indol-3-yl)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-[(5-methyl-2-phenyl-1H-indol-3-yl)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-[(5-methyl-2-phenyl-1H-indol-3-yl)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/c3c(-c4ccccc4)[nH]c4ccc(C)cc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is FYBMEHDIYUEGDC-FMSLYGATSA-N. The full InChI is InChI=1S/C37H28ClN3O3S/c1-3-44-36(43)31-33(24-12-8-5-9-13-24)40-37-41(34(31)25-15-17-26(38)18-16-25)35(42)30(45-37)21-28-27-20-22(2)14-19-29(27)39-32(28)23-10-6-4-7-11-23/h4-21,34,39H,3H2,1-2H3/b30-21+/t34-/m1/s1.

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

ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 630.17 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126000429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).