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

C27H23Cl2N3O5S — CID 126123066

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

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126123066) has the molecular formula C27H23Cl2N3O5S and a molecular weight of 572.47 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126123066
• Molecular Formula: C27H23Cl2N3O5S
• Molecular Weight: 572.47 g/mol
• Exact Mass: 571.07
• IUPAC Name: ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c2=O)=N1
• InChI: InChI=1S/C27H23Cl2N3O5S/c1-4-6-18-21(26(35)37-5-2)22(16-12-14(29)8-10-19(16)36-3)32-25(34)23(38-27(32)31-18)20-15-11-13(28)7-9-17(15)30-24(20)33/h7-12,22H,4-6H2,1-3H3,(H,30,33)/b23-20+/t22-/m0/s1
• InChIKey: LPZCVLVQVRSPCU-HFEWCJDKSA-N
• XLogP: 4.22
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.47
LogP ≤ 5	4.22
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-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126123066) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-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-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c2=O)=N1.

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

The InChIKey is LPZCVLVQVRSPCU-HFEWCJDKSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5S/c1-4-6-18-21(26(35)37-5-2)22(16-12-14(29)8-10-19(16)36-3)32-25(34)23(38-27(32)31-18)20-15-11-13(28)7-9-17(15)30-24(20)33/h7-12,22H,4-6H2,1-3H3,(H,30,33)/b23-20+/t22-/m0/s1.

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

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 572.47 g/mol, XLogP of 4.22, 6 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-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126123066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).