ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate

C32H37N3O7S — CID 126109496

About ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate

ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 126109496) has the molecular formula C32H37N3O7S and a molecular weight of 607.73 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate
• PubChem CID: 126109496
• Molecular Formula: C32H37N3O7S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.24
• IUPAC Name: ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC
• InChI: InChI=1S/C32H37N3O7S/c1-7-34(8-2)31(38)28-20(5)33-32-35(29(28)22-13-11-12-14-23(22)39-6)30(37)26(43-32)18-21-15-16-24(25(17-21)40-9-3)42-19-27(36)41-10-4/h11-18,29H,7-10,19H2,1-6H3/b26-18+/t29-/m1/s1
• InChIKey: BDYWVRVGJZJGME-KEBLUXQBSA-N
• XLogP: 3.45
• TPSA: 108.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate (CID 126109496) is ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC.

What is the InChIKey of ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate?

The InChIKey is BDYWVRVGJZJGME-KEBLUXQBSA-N. The full InChI is InChI=1S/C32H37N3O7S/c1-7-34(8-2)31(38)28-20(5)33-32-35(29(28)22-13-11-12-14-23(22)39-6)30(37)26(43-32)18-21-15-16-24(25(17-21)40-9-3)42-19-27(36)41-10-4/h11-18,29H,7-10,19H2,1-6H3/b26-18+/t29-/m1/s1.

What are the key properties of ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate?

ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 607.73 g/mol, XLogP of 3.45, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126109496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).