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

C41H36N4O5S2 — CID 19302607

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

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302607) has the molecular formula C41H36N4O5S2 and a molecular weight of 728.90 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302607
• Molecular Formula: C41H36N4O5S2
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.21
• IUPAC Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(OC)c2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C41H36N4O5S2/c1-4-36(40(48)45-41-44-34(25-51-41)29-21-20-26-12-8-9-15-28(26)22-29)52-32-18-11-17-31(24-32)42-39(47)33(43-38(46)27-13-6-5-7-14-27)23-30-16-10-19-35(49-2)37(30)50-3/h5-25,36H,4H2,1-3H3,(H,42,47)(H,43,46)(H,44,45,48)/b33-23+
• InChIKey: KHKXAHNVCPKWLQ-GZZLJNBRSA-N
• XLogP: 8.90
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	8.90
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-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302607) is N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(OC)c2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1.

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

The InChIKey is KHKXAHNVCPKWLQ-GZZLJNBRSA-N. The full InChI is InChI=1S/C41H36N4O5S2/c1-4-36(40(48)45-41-44-34(25-51-41)29-21-20-26-12-8-9-15-28(26)22-29)52-32-18-11-17-31(24-32)42-39(47)33(43-38(46)27-13-6-5-7-14-27)23-30-16-10-19-35(49-2)37(30)50-3/h5-25,36H,4H2,1-3H3,(H,42,47)(H,43,46)(H,44,45,48)/b33-23+.

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

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 728.90 g/mol, XLogP of 8.90, 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-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).