(E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C21H15Cl2N3O4S2 — CID 19713248

About (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 19713248) has the molecular formula C21H15Cl2N3O4S2 and a molecular weight of 508.41 g/mol. Its IUPAC name is (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
• PubChem CID: 19713248
• Molecular Formula: C21H15Cl2N3O4S2
• Molecular Weight: 508.41 g/mol
• Exact Mass: 506.99
• IUPAC Name: (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
• SMILES: O=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
• InChI: InChI=1S/C21H15Cl2N3O4S2/c22-15-6-1-12(9-16(15)23)17-10-32-21(25-17)26-19(28)11-31-14-4-2-13(3-5-14)24-18(27)7-8-20(29)30/h1-10H,11H2,(H,24,27)(H,29,30)(H,25,26,28)/b8-7+
• InChIKey: WHIUKABNAGMRKR-BQYQJAHWSA-N
• XLogP: 5.43
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 19713248) is (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.

What is the InChIKey of (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?

The InChIKey is WHIUKABNAGMRKR-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4S2/c22-15-6-1-12(9-16(15)23)17-10-32-21(25-17)26-19(28)11-31-14-4-2-13(3-5-14)24-18(27)7-8-20(29)30/h1-10H,11H2,(H,24,27)(H,29,30)(H,25,26,28)/b8-7+.

What are the key properties of (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?

(E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 508.41 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 19713248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).