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

C32H31N3O6S — CID 126198427

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

methyl 2-[5-[(Z)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126198427) has the molecular formula C32H31N3O6S and a molecular weight of 585.68 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(Z)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126198427
• Molecular Formula: C32H31N3O6S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.19
• IUPAC Name: methyl 2-[5-[(Z)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C32H31N3O6S/c1-6-34(7-2)30(37)27-19(3)33-32-35(28(27)23-14-10-11-15-24(23)39-4)29(36)26(42-32)18-20-16-17-25(41-20)21-12-8-9-13-22(21)31(38)40-5/h8-18,28H,6-7H2,1-5H3/b26-18-/t28-/m0/s1
• InChIKey: BIWMLAWPOJSYFB-OXWVMCNISA-N
• XLogP: 4.16
• TPSA: 103.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[5-[(Z)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (CID 126198427) is methyl 2-[5-[(Z)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 2-[5-[(Z)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is BIWMLAWPOJSYFB-OXWVMCNISA-N. The full InChI is InChI=1S/C32H31N3O6S/c1-6-34(7-2)30(37)27-19(3)33-32-35(28(27)23-14-10-11-15-24(23)39-4)29(36)26(42-32)18-20-16-17-25(41-20)21-12-8-9-13-22(21)31(38)40-5/h8-18,28H,6-7H2,1-5H3/b26-18-/t28-/m0/s1.

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

methyl 2-[5-[(Z)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 585.68 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(Z)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126198427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).