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

C26H22ClN3O4S — CID 1116460

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

ethyl (5S)-5-(2-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1116460) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is ethyl (5S)-5-(2-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1116460
• Molecular Formula: C26H22ClN3O4S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.10
• IUPAC Name: ethyl (5S)-5-(2-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C26H22ClN3O4S/c1-4-29-18-13-9-7-11-16(18)20(23(29)31)22-24(32)30-21(15-10-6-8-12-17(15)27)19(25(33)34-5-2)14(3)28-26(30)35-22/h6-13,21H,4-5H2,1-3H3/t21-/m1/s1
• InChIKey: GDFLMUYHFTXZCP-OAQYLSRUSA-N
• XLogP: 3.19
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(2-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1116460) is ethyl (5S)-5-(2-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(2-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1Cl.

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

The InChIKey is GDFLMUYHFTXZCP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-4-29-18-13-9-7-11-16(18)20(23(29)31)22-24(32)30-21(15-10-6-8-12-17(15)27)19(25(33)34-5-2)14(3)28-26(30)35-22/h6-13,21H,4-5H2,1-3H3/t21-/m1/s1.

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

ethyl (5S)-5-(2-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.00 g/mol, XLogP of 3.19, 4 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)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1116460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).