N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C37H34N4O5S2 — CID 19302615

About N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19302615) has the molecular formula C37H34N4O5S2 and a molecular weight of 678.84 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19302615
• Molecular Formula: C37H34N4O5S2
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.20
• IUPAC Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(OC)c2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C37H34N4O5S2/c1-4-32(36(44)41-37-40-30(23-47-37)24-13-7-5-8-14-24)48-28-19-12-18-27(22-28)38-35(43)29(39-34(42)25-15-9-6-10-16-25)21-26-17-11-20-31(45-2)33(26)46-3/h5-23,32H,4H2,1-3H3,(H,38,43)(H,39,42)(H,40,41,44)/b29-21+
• InChIKey: YJHAQZVNEAWEJQ-XHLNEMQHSA-N
• XLogP: 7.75
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	7.75
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-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19302615) is N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(OC)c2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is YJHAQZVNEAWEJQ-XHLNEMQHSA-N. The full InChI is InChI=1S/C37H34N4O5S2/c1-4-32(36(44)41-37-40-30(23-47-37)24-13-7-5-8-14-24)48-28-19-12-18-27(22-28)38-35(43)29(39-34(42)25-15-9-6-10-16-25)21-26-17-11-20-31(45-2)33(26)46-3/h5-23,32H,4H2,1-3H3,(H,38,43)(H,39,42)(H,40,41,44)/b29-21+.

What are the key properties of N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 678.84 g/mol, XLogP of 7.75, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).