4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

C23H23N3O4S2 — CID 19713296

About 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 19713296) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
• PubChem CID: 19713296
• Molecular Formula: C23H23N3O4S2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.11
• IUPAC Name: 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
• SMILES: Cc1sc(NC(=O)C(C)Sc2ccc(NC(=O)CCC(=O)O)cc2)nc1-c1ccccc1
• InChI: InChI=1S/C23H23N3O4S2/c1-14-21(16-6-4-3-5-7-16)25-23(32-14)26-22(30)15(2)31-18-10-8-17(9-11-18)24-19(27)12-13-20(28)29/h3-11,15H,12-13H2,1-2H3,(H,24,27)(H,28,29)(H,25,26,30)
• InChIKey: WNEHYNMCFOIUMY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 19713296) is 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is Cc1sc(NC(=O)C(C)Sc2ccc(NC(=O)CCC(=O)O)cc2)nc1-c1ccccc1.

What is the InChIKey of 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?

The InChIKey is WNEHYNMCFOIUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-14-21(16-6-4-3-5-7-16)25-23(32-14)26-22(30)15(2)31-18-10-8-17(9-11-18)24-19(27)12-13-20(28)29/h3-11,15H,12-13H2,1-2H3,(H,24,27)(H,28,29)(H,25,26,30).

What are the key properties of 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?

4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 469.59 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 19713296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).