N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H30N4O5S2 — CID 19320124

About N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320124) has the molecular formula C34H30N4O5S2 and a molecular weight of 638.77 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320124
• Molecular Formula: C34H30N4O5S2
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.17
• IUPAC Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2nc3ccc(OC)cc3s2)c1
• InChI: InChI=1S/C34H30N4O5S2/c1-3-43-29-15-8-7-12-23(29)18-28(36-32(40)22-10-5-4-6-11-22)33(41)35-24-13-9-14-26(19-24)44-21-31(39)38-34-37-27-17-16-25(42-2)20-30(27)45-34/h4-20H,3,21H2,1-2H3,(H,35,41)(H,36,40)(H,37,38,39)/b28-18+
• InChIKey: GYTCQPXIUVYDBX-MTDXEUNCSA-N
• XLogP: 6.84
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	6.84
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-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19320124) is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2nc3ccc(OC)cc3s2)c1.

What is the InChIKey of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GYTCQPXIUVYDBX-MTDXEUNCSA-N. The full InChI is InChI=1S/C34H30N4O5S2/c1-3-43-29-15-8-7-12-23(29)18-28(36-32(40)22-10-5-4-6-11-22)33(41)35-24-13-9-14-26(19-24)44-21-31(39)38-34-37-27-17-16-25(42-2)20-30(27)45-34/h4-20H,3,21H2,1-2H3,(H,35,41)(H,36,40)(H,37,38,39)/b28-18+.

What are the key properties of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 638.77 g/mol, XLogP of 6.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).