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

C32H37N3O8S — CID 126102542

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

ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 126102542) has the molecular formula C32H37N3O8S and a molecular weight of 623.73 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate
• PubChem CID: 126102542
• Molecular Formula: C32H37N3O8S
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.23
• IUPAC Name: ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C32H37N3O8S/c1-8-34(9-2)31(38)28-19(4)33-32-35(29(28)22-17-21(39-5)12-14-23(22)40-6)30(37)26(44-32)16-20-11-13-24(25(15-20)41-7)43-18-27(36)42-10-3/h11-17,29H,8-10,18H2,1-7H3/b26-16+/t29-/m1/s1
• InChIKey: KBIYRGATJZWYNK-YIECNSLDSA-N
• XLogP: 3.07
• TPSA: 117.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 126102542) is ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC.

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

The InChIKey is KBIYRGATJZWYNK-YIECNSLDSA-N. The full InChI is InChI=1S/C32H37N3O8S/c1-8-34(9-2)31(38)28-19(4)33-32-35(29(28)22-17-21(39-5)12-14-23(22)40-6)30(37)26(44-32)16-20-11-13-24(25(15-20)41-7)43-18-27(36)42-10-3/h11-17,29H,8-10,18H2,1-7H3/b26-16+/t29-/m1/s1.

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

ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 623.73 g/mol, XLogP of 3.07, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126102542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).