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

C31H24ClN3O4S — CID 126167935

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

ethyl (2E,5R)-5-(4-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126167935) has the molecular formula C31H24ClN3O4S and a molecular weight of 570.07 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-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-(1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126167935
• Molecular Formula: C31H24ClN3O4S
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.12
• IUPAC Name: ethyl (2E,5R)-5-(4-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H24ClN3O4S/c1-3-34-22-13-9-8-12-21(22)23(28(34)36)27-29(37)35-26(19-14-16-20(32)17-15-19)24(30(38)39-4-2)25(33-31(35)40-27)18-10-6-5-7-11-18/h5-17,26H,3-4H2,1-2H3/b27-23+/t26-/m1/s1
• InChIKey: OIAMNEPVVKJVRQ-ZXYOZABUSA-N
• XLogP: 4.33
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(4-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-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-(1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126167935) is ethyl (2E,5R)-5-(4-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-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-(1-ethyl-2-oxoindol-3-ylidene)-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-(1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is OIAMNEPVVKJVRQ-ZXYOZABUSA-N. The full InChI is InChI=1S/C31H24ClN3O4S/c1-3-34-22-13-9-8-12-21(22)23(28(34)36)27-29(37)35-26(19-14-16-20(32)17-15-19)24(30(38)39-4-2)25(33-31(35)40-27)18-10-6-5-7-11-18/h5-17,26H,3-4H2,1-2H3/b27-23+/t26-/m1/s1.

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

ethyl (2E,5R)-5-(4-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 570.07 g/mol, XLogP of 4.33, 5 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-(1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126167935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).