ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate

C35H29N3O6S — CID 98626027

About ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 98626027) has the molecular formula C35H29N3O6S and a molecular weight of 619.70 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 98626027
• Molecular Formula: C35H29N3O6S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.18
• IUPAC Name: ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccc(OC)cc3)C(C(=O)Nc3ccccc3)=C(C)N=4)o2)cc1
• InChI: InChI=1S/C35H29N3O6S/c1-4-43-34(41)24-12-10-22(11-13-24)28-19-18-27(44-28)20-29-33(40)38-31(23-14-16-26(42-3)17-15-23)30(21(2)36-35(38)45-29)32(39)37-25-8-6-5-7-9-25/h5-20,31H,4H2,1-3H3,(H,37,39)/b29-20+/t31-/m0/s1
• InChIKey: NZLBGHROIAQONX-GJKZIJEQSA-N
• XLogP: 5.32
• TPSA: 112.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (CID 98626027) is ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccc(OC)cc3)C(C(=O)Nc3ccccc3)=C(C)N=4)o2)cc1.

What is the InChIKey of ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is NZLBGHROIAQONX-GJKZIJEQSA-N. The full InChI is InChI=1S/C35H29N3O6S/c1-4-43-34(41)24-12-10-22(11-13-24)28-19-18-27(44-28)20-29-33(40)38-31(23-14-16-26(42-3)17-15-23)30(21(2)36-35(38)45-29)32(39)37-25-8-6-5-7-9-25/h5-20,31H,4H2,1-3H3,(H,37,39)/b29-20+/t31-/m0/s1.

What are the key properties of ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 619.70 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 98626027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).