N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C40H34N4O5S2 — CID 22191828

About N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191828) has the molecular formula C40H34N4O5S2 and a molecular weight of 714.87 g/mol. Its IUPAC name is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191828
• Molecular Formula: C40H34N4O5S2
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.20
• IUPAC Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)c1
• InChI: InChI=1S/C40H34N4O5S2/c1-25(37(45)44-40-43-35(24-50-40)29-14-13-26-9-7-8-12-28(26)21-29)51-33-18-15-31(16-19-33)41-39(47)34(42-38(46)27-10-5-4-6-11-27)23-30-22-32(48-2)17-20-36(30)49-3/h4-25H,1-3H3,(H,41,47)(H,42,46)(H,43,44,45)/b34-23-
• InChIKey: LRIFBLUHFDSJTK-XSVYLIDLSA-N
• XLogP: 8.51
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	8.51
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-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191828) is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)c1.

What is the InChIKey of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LRIFBLUHFDSJTK-XSVYLIDLSA-N. The full InChI is InChI=1S/C40H34N4O5S2/c1-25(37(45)44-40-43-35(24-50-40)29-14-13-26-9-7-8-12-28(26)21-29)51-33-18-15-31(16-19-33)41-39(47)34(42-38(46)27-10-5-4-6-11-27)23-30-22-32(48-2)17-20-36(30)49-3/h4-25H,1-3H3,(H,41,47)(H,42,46)(H,43,44,45)/b34-23-.

What are the key properties of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 714.87 g/mol, XLogP of 8.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).