ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H24ClN3O5S — CID 126126689

About ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126126689) has the molecular formula C31H24ClN3O5S and a molecular weight of 586.07 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126126689
• Molecular Formula: C31H24ClN3O5S
• Molecular Weight: 586.07 g/mol
• Exact Mass: 585.11
• IUPAC Name: ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-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)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC
• InChI: InChI=1S/C31H24ClN3O5S/c1-4-40-30(38)24-25(17-8-6-5-7-9-17)34-31-35(26(24)20-15-18(32)11-13-22(20)39-3)29(37)27(41-31)23-19-14-16(2)10-12-21(19)33-28(23)36/h5-15,26H,4H2,1-3H3,(H,33,36)/b27-23+/t26-/m0/s1
• InChIKey: UEWKBPYGHORZAR-CFDCUEGPSA-N
• XLogP: 4.23
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.07
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126126689) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-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)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC.

What is the InChIKey of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UEWKBPYGHORZAR-CFDCUEGPSA-N. The full InChI is InChI=1S/C31H24ClN3O5S/c1-4-40-30(38)24-25(17-8-6-5-7-9-17)34-31-35(26(24)20-15-18(32)11-13-22(20)39-3)29(37)27(41-31)23-19-14-16(2)10-12-21(19)33-28(23)36/h5-15,26H,4H2,1-3H3,(H,33,36)/b27-23+/t26-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 586.07 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126126689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).