5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

C31H20BrClN2O6S — CID 126342820

About 5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 126342820) has the molecular formula C31H20BrClN2O6S and a molecular weight of 663.93 g/mol. Its IUPAC name is 5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
• PubChem CID: 126342820
• Molecular Formula: C31H20BrClN2O6S
• Molecular Weight: 663.93 g/mol
• Exact Mass: 661.99
• IUPAC Name: 5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
• SMILES: CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C31H20BrClN2O6S/c1-15-27(16(2)36)28(25-12-11-23(41-25)17-3-6-19(32)7-4-17)35-29(37)26(42-31(35)34-15)14-20-8-10-24(40-20)18-5-9-22(33)21(13-18)30(38)39/h3-14,28H,1-2H3,(H,38,39)/b26-14+/t28-/m0/s1
• InChIKey: VHUVYJWJUSOJKM-GKTKDVHMSA-N
• XLogP: 6.46
• TPSA: 115.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.93
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (CID 126342820) is 5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.

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

The canonical SMILES for 5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1.

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

The InChIKey is VHUVYJWJUSOJKM-GKTKDVHMSA-N. The full InChI is InChI=1S/C31H20BrClN2O6S/c1-15-27(16(2)36)28(25-12-11-23(41-25)17-3-6-19(32)7-4-17)35-29(37)26(42-31(35)34-15)14-20-8-10-24(40-20)18-5-9-22(33)21(13-18)30(38)39/h3-14,28H,1-2H3,(H,38,39)/b26-14+/t28-/m0/s1.

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

5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 663.93 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 126342820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).