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

C24H23N3O6S2 — CID 18895331

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

(E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18895331) has the molecular formula C24H23N3O6S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is (E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
• PubChem CID: 18895331
• Molecular Formula: C24H23N3O6S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.10
• IUPAC Name: (E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
• SMILES: COc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C=C/C(=O)O)c3)n2)cc1OC
• InChI: InChI=1S/C24H23N3O6S2/c1-14(35-17-6-4-5-16(12-17)25-21(28)9-10-22(29)30)23(31)27-24-26-18(13-34-24)15-7-8-19(32-2)20(11-15)33-3/h4-14H,1-3H3,(H,25,28)(H,29,30)(H,26,27,31)/b10-9+
• InChIKey: QTBHNIPJUQDFLI-MDZDMXLPSA-N
• XLogP: 4.53
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18895331) is (E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

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

The canonical SMILES for (E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is COc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C=C/C(=O)O)c3)n2)cc1OC.

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

The InChIKey is QTBHNIPJUQDFLI-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H23N3O6S2/c1-14(35-17-6-4-5-16(12-17)25-21(28)9-10-22(29)30)23(31)27-24-26-18(13-34-24)15-7-8-19(32-2)20(11-15)33-3/h4-14H,1-3H3,(H,25,28)(H,29,30)(H,26,27,31)/b10-9+.

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

(E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 513.60 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18895331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).