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

C36H31N3O7S — CID 126122729

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

methyl 4-[5-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 126122729) has the molecular formula C36H31N3O7S and a molecular weight of 649.73 g/mol. Its IUPAC name is methyl 4-[5-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate
• PubChem CID: 126122729
• Molecular Formula: C36H31N3O7S
• Molecular Weight: 649.73 g/mol
• Exact Mass: 649.19
• IUPAC Name: methyl 4-[5-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccc(OC)cc3OC)C(C(=O)Nc3ccccc3)=C(C)N=4)o2)c(C)c1
• InChI: InChI=1S/C36H31N3O7S/c1-20-17-22(35(42)45-5)11-14-26(20)28-16-13-25(46-28)19-30-34(41)39-32(27-15-12-24(43-3)18-29(27)44-4)31(21(2)37-36(39)47-30)33(40)38-23-9-7-6-8-10-23/h6-19,32H,1-5H3,(H,38,40)/b30-19+/t32-/m1/s1
• InChIKey: PHZHSSZVDTUZQT-GSTVVXAASA-N
• XLogP: 5.25
• TPSA: 121.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 4-[5-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate (CID 126122729) is methyl 4-[5-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

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

The canonical SMILES for methyl 4-[5-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccc(OC)cc3OC)C(C(=O)Nc3ccccc3)=C(C)N=4)o2)c(C)c1.

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

The InChIKey is PHZHSSZVDTUZQT-GSTVVXAASA-N. The full InChI is InChI=1S/C36H31N3O7S/c1-20-17-22(35(42)45-5)11-14-26(20)28-16-13-25(46-28)19-30-34(41)39-32(27-15-12-24(43-3)18-29(27)44-4)31(21(2)37-36(39)47-30)33(40)38-23-9-7-6-8-10-23/h6-19,32H,1-5H3,(H,38,40)/b30-19+/t32-/m1/s1.

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

methyl 4-[5-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 649.73 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 126122729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).