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

C34H27N3O6S — CID 126093586

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

methyl 4-[5-[(E)-[(5R)-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 126093586) has the molecular formula C34H27N3O6S and a molecular weight of 605.67 g/mol. Its IUPAC name is methyl 4-[5-[(E)-[(5R)-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: methyl 4-[5-[(E)-[(5R)-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: 126093586
• Molecular Formula: C34H27N3O6S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.16
• IUPAC Name: methyl 4-[5-[(E)-[(5R)-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: COC(=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/C34H27N3O6S/c1-20-29(31(38)36-24-7-5-4-6-8-24)30(22-13-15-25(41-2)16-14-22)37-32(39)28(44-34(37)35-20)19-26-17-18-27(43-26)21-9-11-23(12-10-21)33(40)42-3/h4-19,30H,1-3H3,(H,36,38)/b28-19+/t30-/m1/s1
• InChIKey: BJOPHLWBFHANNH-RAWKODRKSA-N
• XLogP: 4.93
• TPSA: 112.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(E)-[(5R)-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 methyl 4-[5-[(E)-[(5R)-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 126093586) is methyl 4-[5-[(E)-[(5R)-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 methyl 4-[5-[(E)-[(5R)-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 methyl 4-[5-[(E)-[(5R)-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 COC(=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 methyl 4-[5-[(E)-[(5R)-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 BJOPHLWBFHANNH-RAWKODRKSA-N. The full InChI is InChI=1S/C34H27N3O6S/c1-20-29(31(38)36-24-7-5-4-6-8-24)30(22-13-15-25(41-2)16-14-22)37-32(39)28(44-34(37)35-20)19-26-17-18-27(43-26)21-9-11-23(12-10-21)33(40)42-3/h4-19,30H,1-3H3,(H,36,38)/b28-19+/t30-/m1/s1.

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

methyl 4-[5-[(E)-[(5R)-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 605.67 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(E)-[(5R)-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 126093586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).