ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate

C34H35N3O6S — CID 126103725

About ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate

ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate (PubChem CID 126103725) has the molecular formula C34H35N3O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate
• PubChem CID: 126103725
• Molecular Formula: C34H35N3O6S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.22
• IUPAC Name: ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate
• SMILES: CCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2
• InChI: InChI=1S/C34H35N3O6S/c1-6-36(7-2)33(40)30-21(4)35-34-37(31(30)24-15-11-12-16-26(24)41-5)32(39)28(44-34)19-25-23-14-10-9-13-22(23)17-18-27(25)43-20-29(38)42-8-3/h9-19,31H,6-8,20H2,1-5H3/b28-19+/t31-/m0/s1
• InChIKey: NMUFUKHDSZKFCU-SVXDAGRPSA-N
• XLogP: 4.21
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate (CID 126103725) is ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate.

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

The canonical SMILES for ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate is CCOC(=O)COc1ccc2ccccc2c1/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-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate?

The InChIKey is NMUFUKHDSZKFCU-SVXDAGRPSA-N. The full InChI is InChI=1S/C34H35N3O6S/c1-6-36(7-2)33(40)30-21(4)35-34-37(31(30)24-15-11-12-16-26(24)41-5)32(39)28(44-34)19-25-23-14-10-9-13-22(23)17-18-27(25)43-20-29(38)42-8-3/h9-19,31H,6-8,20H2,1-5H3/b28-19+/t31-/m0/s1.

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

ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate has a molecular weight of 613.74 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 126103725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).