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

C30H25BrN2O8S — CID 40732785

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

4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 40732785) has the molecular formula C30H25BrN2O8S and a molecular weight of 653.51 g/mol. Its IUPAC name is 4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 40732785
• Molecular Formula: C30H25BrN2O8S
• Molecular Weight: 653.51 g/mol
• Exact Mass: 652.05
• IUPAC Name: 4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C30H25BrN2O8S/c1-5-40-29(37)25-15(2)32-30-33(26(25)19-13-22(38-3)23(39-4)14-20(19)31)27(34)24(42-30)12-18-10-11-21(41-18)16-6-8-17(9-7-16)28(35)36/h6-14,26H,5H2,1-4H3,(H,35,36)/b24-12+/t26-/m0/s1
• InChIKey: RUPYVHMYHGRBAP-GXIJPSQLSA-N
• XLogP: 4.54
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.51
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 40732785) is 4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br.

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

The InChIKey is RUPYVHMYHGRBAP-GXIJPSQLSA-N. The full InChI is InChI=1S/C30H25BrN2O8S/c1-5-40-29(37)25-15(2)32-30-33(26(25)19-13-22(38-3)23(39-4)14-20(19)31)27(34)24(42-30)12-18-10-11-21(41-18)16-6-8-17(9-7-16)28(35)36/h6-14,26H,5H2,1-4H3,(H,35,36)/b24-12+/t26-/m0/s1.

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

4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 653.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 40732785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).