N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C43H30Cl2N4O3S2 — CID 22191594

About N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191594) has the molecular formula C43H30Cl2N4O3S2 and a molecular weight of 785.78 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191594
• Molecular Formula: C43H30Cl2N4O3S2
• Molecular Weight: 785.78 g/mol
• Exact Mass: 784.11
• IUPAC Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)cc1)/C(=C/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C43H30Cl2N4O3S2/c44-35-17-9-16-32(38(35)45)25-36(47-40(50)29-13-5-2-6-14-29)41(51)46-33-20-22-34(23-21-33)54-39(28-11-3-1-4-12-28)42(52)49-43-48-37(26-53-43)31-19-18-27-10-7-8-15-30(27)24-31/h1-26,39H,(H,46,51)(H,47,50)(H,48,49,52)/b36-25-
• InChIKey: KLGMCRGNYQMWLH-LAKKEJQSSA-N
• XLogP: 11.15
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.78
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191594) is N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)cc1)/C(=C/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1.

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

The InChIKey is KLGMCRGNYQMWLH-LAKKEJQSSA-N. The full InChI is InChI=1S/C43H30Cl2N4O3S2/c44-35-17-9-16-32(38(35)45)25-36(47-40(50)29-13-5-2-6-14-29)41(51)46-33-20-22-34(23-21-33)54-39(28-11-3-1-4-12-28)42(52)49-43-48-37(26-53-43)31-19-18-27-10-7-8-15-30(27)24-31/h1-26,39H,(H,46,51)(H,47,50)(H,48,49,52)/b36-25-.

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

N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 785.78 g/mol, XLogP of 11.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).