N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H24Cl2N4O3S2 — CID 19302087

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

N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302087) has the molecular formula C33H24Cl2N4O3S2 and a molecular weight of 659.62 g/mol. Its IUPAC name is N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302087
• Molecular Formula: C33H24Cl2N4O3S2
• Molecular Weight: 659.62 g/mol
• Exact Mass: 658.07
• IUPAC Name: N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)Nc1nc(-c2ccccc2Cl)cs1
• InChI: InChI=1S/C33H24Cl2N4O3S2/c34-26-15-6-4-11-22(26)17-28(37-31(41)21-9-2-1-3-10-21)32(42)36-23-12-8-13-24(18-23)43-20-30(40)39-33-38-29(19-44-33)25-14-5-7-16-27(25)35/h1-19H,20H2,(H,36,42)(H,37,41)(H,38,39,40)/b28-17+
• InChIKey: LPZBHKUDNQXVEJ-OGLMXYFKSA-N
• XLogP: 8.26
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.62
LogP ≤ 5	8.26
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-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302087) is N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)Nc1nc(-c2ccccc2Cl)cs1.

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

The InChIKey is LPZBHKUDNQXVEJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C33H24Cl2N4O3S2/c34-26-15-6-4-11-22(26)17-28(37-31(41)21-9-2-1-3-10-21)32(42)36-23-12-8-13-24(18-23)43-20-30(40)39-33-38-29(19-44-33)25-14-5-7-16-27(25)35/h1-19H,20H2,(H,36,42)(H,37,41)(H,38,39,40)/b28-17+.

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

N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 659.62 g/mol, XLogP of 8.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).