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

C30H33N3O6S — CID 126109423

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

ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate (PubChem CID 126109423) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126109423
• Molecular Formula: C30H33N3O6S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.21
• IUPAC Name: ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2
• InChI: InChI=1S/C30H33N3O6S/c1-6-32(7-2)29(36)26-19(4)31-30-33(27(26)21-14-10-12-16-23(21)37-5)28(35)24(40-30)17-20-13-9-11-15-22(20)39-18-25(34)38-8-3/h9-17,27H,6-8,18H2,1-5H3/b24-17+/t27-/m1/s1
• InChIKey: AIYFLRFBPUFORH-QEYQTOMISA-N
• XLogP: 3.05
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate (CID 126109423) is ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2.

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

The InChIKey is AIYFLRFBPUFORH-QEYQTOMISA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-6-32(7-2)29(36)26-19(4)31-30-33(27(26)21-14-10-12-16-23(21)37-5)28(35)24(40-30)17-20-13-9-11-15-22(20)39-18-25(34)38-8-3/h9-17,27H,6-8,18H2,1-5H3/b24-17+/t27-/m1/s1.

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

ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate has a molecular weight of 563.68 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126109423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).