methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate

C23H21BrN4O5S — CID 161087243

About methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate

methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate (PubChem CID 161087243) has the molecular formula C23H21BrN4O5S and a molecular weight of 545.42 g/mol. Its IUPAC name is methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate
• PubChem CID: 161087243
• Molecular Formula: C23H21BrN4O5S
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.04
• IUPAC Name: methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate
• SMILES: COC(=O)c1cc(Br)cc(CC(=O)[C@@H]2SCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
• InChI: InChI=1S/C23H21BrN4O5S/c1-33-21(30)14-8-13(9-15(24)11-14)10-19(29)20-27(6-7-34-20)23(32)26-17-12-28(22(25)31)18-5-3-2-4-16(17)18/h2-5,8-9,11-12,20H,6-7,10H2,1H3,(H2,25,31)(H,26,32)/t20-/m0/s1
• InChIKey: UGRNKGNUQFGDDL-FQEVSTJZSA-N
• XLogP: 3.84
• TPSA: 123.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate?

The IUPAC name of methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate (CID 161087243) is methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate.

What is the SMILES notation for methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate?

The canonical SMILES for methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate is COC(=O)c1cc(Br)cc(CC(=O)[C@@H]2SCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1.

What is the InChIKey of methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate?

The InChIKey is UGRNKGNUQFGDDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21BrN4O5S/c1-33-21(30)14-8-13(9-15(24)11-14)10-19(29)20-27(6-7-34-20)23(32)26-17-12-28(22(25)31)18-5-3-2-4-16(17)18/h2-5,8-9,11-12,20H,6-7,10H2,1H3,(H2,25,31)(H,26,32)/t20-/m0/s1.

What are the key properties of methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate?

methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate has a molecular weight of 545.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 161087243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).