ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H27N3O6S — CID 126393140

About ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126393140) has the molecular formula C33H27N3O6S and a molecular weight of 593.66 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126393140
• Molecular Formula: C33H27N3O6S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.16
• IUPAC Name: ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21
• InChI: InChI=1S/C33H27N3O6S/c1-3-41-24(37)19-35-23-18-12-11-17-22(23)25(30(35)38)29-31(39)36-28(21-15-9-6-10-16-21)26(32(40)42-4-2)27(34-33(36)43-29)20-13-7-5-8-14-20/h5-18,28H,3-4,19H2,1-2H3/b29-25+/t28-/m0/s1
• InChIKey: MQSNYINQTBRGFD-HRDPAUATSA-N
• XLogP: 3.22
• TPSA: 107.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126393140) is ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21.

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

The InChIKey is MQSNYINQTBRGFD-HRDPAUATSA-N. The full InChI is InChI=1S/C33H27N3O6S/c1-3-41-24(37)19-35-23-18-12-11-17-22(23)25(30(35)38)29-31(39)36-28(21-15-9-6-10-16-21)26(32(40)42-4-2)27(34-33(36)43-29)20-13-7-5-8-14-20/h5-18,28H,3-4,19H2,1-2H3/b29-25+/t28-/m0/s1.

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

ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 593.66 g/mol, XLogP of 3.22, 7 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-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126393140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).