ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate

C30H24N4O5S2 — CID 126392277

About ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate

ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate (PubChem CID 126392277) has the molecular formula C30H24N4O5S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate
• PubChem CID: 126392277
• Molecular Formula: C30H24N4O5S2
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.12
• IUPAC Name: ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C30H24N4O5S2/c1-3-39-22(35)16-33-20-13-8-7-12-19(20)24(28(33)37)26-29(38)34-25(21-14-9-15-40-21)23(17(2)31-30(34)41-26)27(36)32-18-10-5-4-6-11-18/h4-15,25H,3,16H2,1-2H3,(H,32,36)/b26-24+/t25-/m0/s1
• InChIKey: JPTWIEIPVVRNSQ-IUKMQXEJSA-N
• XLogP: 3.22
• TPSA: 110.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate?

The IUPAC name of ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate (CID 126392277) is ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate?

The canonical SMILES for ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate is CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21.

What is the InChIKey of ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate?

The InChIKey is JPTWIEIPVVRNSQ-IUKMQXEJSA-N. The full InChI is InChI=1S/C30H24N4O5S2/c1-3-39-22(35)16-33-20-13-8-7-12-19(20)24(28(33)37)26-29(38)34-25(21-14-9-15-40-21)23(17(2)31-30(34)41-26)27(36)32-18-10-5-4-6-11-18/h4-15,25H,3,16H2,1-2H3,(H,32,36)/b26-24+/t25-/m0/s1.

What are the key properties of ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate?

ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate has a molecular weight of 584.68 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 126392277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).