ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H24ClN3O4S — CID 1116462

About ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1116462) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1116462
• Molecular Formula: C27H24ClN3O4S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.12
• IUPAC Name: ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C27H24ClN3O4S/c1-4-14-30-19-13-9-7-11-17(19)21(24(30)32)23-25(33)31-22(16-10-6-8-12-18(16)28)20(26(34)35-5-2)15(3)29-27(31)36-23/h6-13,22H,4-5,14H2,1-3H3/t22-/m1/s1
• InChIKey: IYCXXGZQKOITAP-JOCHJYFZSA-N
• XLogP: 3.58
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1116462) is ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

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

The InChIKey is IYCXXGZQKOITAP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c1-4-14-30-19-13-9-7-11-17(19)21(24(30)32)23-25(33)31-22(16-10-6-8-12-18(16)28)20(26(34)35-5-2)15(3)29-27(31)36-23/h6-13,22H,4-5,14H2,1-3H3/t22-/m1/s1.

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

ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.03 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1116462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).