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

C33H28N4O6S — CID 126395356

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

ethyl 2-[(3E)-3-[(5R)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate (PubChem CID 126395356) has the molecular formula C33H28N4O6S and a molecular weight of 608.68 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-[(5R)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-3-[(5R)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate
• PubChem CID: 126395356
• Molecular Formula: C33H28N4O6S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.17
• IUPAC Name: ethyl 2-[(3E)-3-[(5R)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-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](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C33H28N4O6S/c1-4-43-25(38)18-36-24-16-9-8-15-23(24)27(31(36)40)29-32(41)37-28(20-11-10-14-22(17-20)42-3)26(19(2)34-33(37)44-29)30(39)35-21-12-6-5-7-13-21/h5-17,28H,4,18H2,1-3H3,(H,35,39)/b29-27+/t28-/m1/s1
• InChIKey: VXRKUKNUQCISMR-DFXXOVSGSA-N
• XLogP: 3.16
• TPSA: 119.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3E)-3-[(5R)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate (CID 126395356) is ethyl 2-[(3E)-3-[(5R)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-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)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate?

The canonical SMILES for ethyl 2-[(3E)-3-[(5R)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-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](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21.

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

The InChIKey is VXRKUKNUQCISMR-DFXXOVSGSA-N. The full InChI is InChI=1S/C33H28N4O6S/c1-4-43-25(38)18-36-24-16-9-8-15-23(24)27(31(36)40)29-32(41)37-28(20-11-10-14-22(17-20)42-3)26(19(2)34-33(37)44-29)30(39)35-21-12-6-5-7-13-21/h5-17,28H,4,18H2,1-3H3,(H,35,39)/b29-27+/t28-/m1/s1.

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

ethyl 2-[(3E)-3-[(5R)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate has a molecular weight of 608.68 g/mol, XLogP of 3.16, 7 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)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 126395356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).