4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C27H21Cl2N3O4S2 — CID 19713319

About 4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 19713319) has the molecular formula C27H21Cl2N3O4S2 and a molecular weight of 586.52 g/mol. Its IUPAC name is 4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
• PubChem CID: 19713319
• Molecular Formula: C27H21Cl2N3O4S2
• Molecular Weight: 586.52 g/mol
• Exact Mass: 585.04
• IUPAC Name: 4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c2ccccc2)cc1
• InChI: InChI=1S/C27H21Cl2N3O4S2/c28-17-6-11-20(21(29)14-17)22-15-37-27(31-22)32-26(36)25(16-4-2-1-3-5-16)38-19-9-7-18(8-10-19)30-23(33)12-13-24(34)35/h1-11,14-15,25H,12-13H2,(H,30,33)(H,34,35)(H,31,32,36)
• InChIKey: YFGASWUHNLOTIA-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 19713319) is 4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c2ccccc2)cc1.

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

The InChIKey is YFGASWUHNLOTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O4S2/c28-17-6-11-20(21(29)14-17)22-15-37-27(31-22)32-26(36)25(16-4-2-1-3-5-16)38-19-9-7-18(8-10-19)30-23(33)12-13-24(34)35/h1-11,14-15,25H,12-13H2,(H,30,33)(H,34,35)(H,31,32,36).

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

4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 586.52 g/mol, XLogP of 7.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 19713319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).