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

C39H27BrCl2N4O3S2 — CID 22193217

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

N-[(Z)-1-(4-bromophenyl)-3-[4-[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 22193217) has the molecular formula C39H27BrCl2N4O3S2 and a molecular weight of 814.61 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[4-[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-[(Z)-1-(4-bromophenyl)-3-[4-[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: 22193217
• Molecular Formula: C39H27BrCl2N4O3S2
• Molecular Weight: 814.61 g/mol
• Exact Mass: 812.01
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-[4-[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(Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c2ccccc2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C39H27BrCl2N4O3S2/c40-27-13-11-24(12-14-27)21-33(44-36(47)26-9-5-2-6-10-26)37(48)43-29-16-18-30(19-17-29)51-35(25-7-3-1-4-8-25)38(49)46-39-45-34(23-50-39)31-20-15-28(41)22-32(31)42/h1-23,35H,(H,43,48)(H,44,47)(H,45,46,49)/b33-21-
• InChIKey: XLXKIBYKGLLVIQ-HWIUFGAZSA-N
• XLogP: 10.76
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.61
LogP ≤ 5	10.76
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-(4-bromophenyl)-3-[4-[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-[(Z)-1-(4-bromophenyl)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22193217) is N-[(Z)-1-(4-bromophenyl)-3-[4-[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-[(Z)-1-(4-bromophenyl)-3-[4-[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-[(Z)-1-(4-bromophenyl)-3-[4-[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(Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c2ccccc2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-[4-[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 XLXKIBYKGLLVIQ-HWIUFGAZSA-N. The full InChI is InChI=1S/C39H27BrCl2N4O3S2/c40-27-13-11-24(12-14-27)21-33(44-36(47)26-9-5-2-6-10-26)37(48)43-29-16-18-30(19-17-29)51-35(25-7-3-1-4-8-25)38(49)46-39-45-34(23-50-39)31-20-15-28(41)22-32(31)42/h1-23,35H,(H,43,48)(H,44,47)(H,45,46,49)/b33-21-.

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

N-[(Z)-1-(4-bromophenyl)-3-[4-[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 814.61 g/mol, XLogP of 10.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-[4-[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 22193217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).