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

C22H20BrN3O4S2 — CID 19713290

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

4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 19713290) has the molecular formula C22H20BrN3O4S2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
• PubChem CID: 19713290
• Molecular Formula: C22H20BrN3O4S2
• Molecular Weight: 534.46 g/mol
• Exact Mass: 533.01
• IUPAC Name: 4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
• SMILES: CC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C22H20BrN3O4S2/c1-13(32-17-8-6-16(7-9-17)24-19(27)10-11-20(28)29)21(30)26-22-25-18(12-31-22)14-2-4-15(23)5-3-14/h2-9,12-13H,10-11H2,1H3,(H,24,27)(H,28,29)(H,25,26,30)
• InChIKey: CJNNLPFCPHXFHN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 19713290) is 4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is CC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1.

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

The InChIKey is CJNNLPFCPHXFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4S2/c1-13(32-17-8-6-16(7-9-17)24-19(27)10-11-20(28)29)21(30)26-22-25-18(12-31-22)14-2-4-15(23)5-3-14/h2-9,12-13H,10-11H2,1H3,(H,24,27)(H,28,29)(H,25,26,30).

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

4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 534.46 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 19713290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).