ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H31N3O6S — CID 126393354

About ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126393354) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126393354
• Molecular Formula: C30H31N3O6S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.19
• IUPAC Name: ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C30H31N3O6S/c1-6-8-15-32-21-12-10-9-11-19(21)24(27(32)34)26-28(35)33-25(20-14-13-18(37-4)16-22(20)38-5)23(29(36)39-7-2)17(3)31-30(33)40-26/h9-14,16,25H,6-8,15H2,1-5H3/b26-24+/t25-/m0/s1
• InChIKey: NQXUQIRIJDLAFR-IUKMQXEJSA-N
• XLogP: 3.33
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126393354) is ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

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

The InChIKey is NQXUQIRIJDLAFR-IUKMQXEJSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-6-8-15-32-21-12-10-9-11-19(21)24(27(32)34)26-28(35)33-25(20-14-13-18(37-4)16-22(20)38-5)23(29(36)39-7-2)17(3)31-30(33)40-26/h9-14,16,25H,6-8,15H2,1-5H3/b26-24+/t25-/m0/s1.

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

ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126393354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).