3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid

C21H21N3O5S2 — CID 87541848

About 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid

3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 87541848) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid
• PubChem CID: 87541848
• Molecular Formula: C21H21N3O5S2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.09
• IUPAC Name: 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid
• SMILES: CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccccc2CCc2cccc(C(=O)O)c2)s1
• InChI: InChI=1S/C21H21N3O5S2/c1-13-20(30-21(22-13)23-14(2)25)31(28,29)24-18-9-4-3-7-16(18)11-10-15-6-5-8-17(12-15)19(26)27/h3-9,12,24H,10-11H2,1-2H3,(H,26,27)(H,22,23,25)
• InChIKey: BQOFNMQJQWVWOC-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 125.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid?

The IUPAC name of 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 87541848) is 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid.

What is the SMILES notation for 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid?

The canonical SMILES for 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid is CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccccc2CCc2cccc(C(=O)O)c2)s1.

What is the InChIKey of 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid?

The InChIKey is BQOFNMQJQWVWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-13-20(30-21(22-13)23-14(2)25)31(28,29)24-18-9-4-3-7-16(18)11-10-15-6-5-8-17(12-15)19(26)27/h3-9,12,24H,10-11H2,1-2H3,(H,26,27)(H,22,23,25).

What are the key properties of 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid?

3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 459.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 87541848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).