N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C39H26Cl3FN4O3S2 — CID 19302052

About N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302052) has the molecular formula C39H26Cl3FN4O3S2 and a molecular weight of 788.15 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302052
• Molecular Formula: C39H26Cl3FN4O3S2
• Molecular Weight: 788.15 g/mol
• Exact Mass: 786.05
• IUPAC Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c2ccccc2)c1)/C(=C\c1c(F)cccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C39H26Cl3FN4O3S2/c40-25-17-18-28(31(42)19-25)34-22-51-39(46-34)47-38(50)35(23-9-3-1-4-10-23)52-27-14-7-13-26(20-27)44-37(49)33(21-29-30(41)15-8-16-32(29)43)45-36(48)24-11-5-2-6-12-24/h1-22,35H,(H,44,49)(H,45,48)(H,46,47,50)/b33-21+
• InChIKey: CKPXQWQDYZBFTG-QNKGDIEWSA-N
• XLogP: 10.79
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.15
LogP ≤ 5	10.79
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-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302052) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-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-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c2ccccc2)c1)/C(=C\c1c(F)cccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is CKPXQWQDYZBFTG-QNKGDIEWSA-N. The full InChI is InChI=1S/C39H26Cl3FN4O3S2/c40-25-17-18-28(31(42)19-25)34-22-51-39(46-34)47-38(50)35(23-9-3-1-4-10-23)52-27-14-7-13-26(20-27)44-37(49)33(21-29-30(41)15-8-16-32(29)43)45-36(48)24-11-5-2-6-12-24/h1-22,35H,(H,44,49)(H,45,48)(H,46,47,50)/b33-21+.

What are the key properties of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 788.15 g/mol, XLogP of 10.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).