N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H29BrN4O5S2 — CID 19304466

About N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19304466) has the molecular formula C35H29BrN4O5S2 and a molecular weight of 729.68 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19304466
• Molecular Formula: C35H29BrN4O5S2
• Molecular Weight: 729.68 g/mol
• Exact Mass: 728.08
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4cccc(Br)c4)NC(=O)c4ccccc4)c3)n2)cc1OC
• InChI: InChI=1S/C35H29BrN4O5S2/c1-44-30-15-14-24(18-31(30)45-2)29-20-47-35(39-29)40-32(41)21-46-27-13-7-12-26(19-27)37-34(43)28(17-22-8-6-11-25(36)16-22)38-33(42)23-9-4-3-5-10-23/h3-20H,21H2,1-2H3,(H,37,43)(H,38,42)(H,39,40,41)/b28-17+
• InChIKey: YGKVMLSQBSZSGP-OGLMXYFKSA-N
• XLogP: 7.73
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.68
LogP ≤ 5	7.73
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 N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19304466) is N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4cccc(Br)c4)NC(=O)c4ccccc4)c3)n2)cc1OC.

What is the InChIKey of N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YGKVMLSQBSZSGP-OGLMXYFKSA-N. The full InChI is InChI=1S/C35H29BrN4O5S2/c1-44-30-15-14-24(18-31(30)45-2)29-20-47-35(39-29)40-32(41)21-46-27-13-7-12-26(19-27)37-34(43)28(17-22-8-6-11-25(36)16-22)38-33(42)23-9-4-3-5-10-23/h3-20H,21H2,1-2H3,(H,37,43)(H,38,42)(H,39,40,41)/b28-17+.

What are the key properties of N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 729.68 g/mol, XLogP of 7.73, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).