N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C29H24Cl2N4O4S — CID 19319312

About N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319312) has the molecular formula C29H24Cl2N4O4S and a molecular weight of 595.51 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319312
• Molecular Formula: C29H24Cl2N4O4S
• Molecular Weight: 595.51 g/mol
• Exact Mass: 594.09
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)no1
• InChI: InChI=1S/C29H24Cl2N4O4S/c1-17-14-25(35-39-17)34-27(36)18(2)40-22-12-7-11-21(16-22)32-29(38)24(15-20-10-6-13-23(30)26(20)31)33-28(37)19-8-4-3-5-9-19/h3-16,18H,1-2H3,(H,32,38)(H,33,37)(H,34,35,36)/b24-15+
• InChIKey: ZOIRGMFSNFFQRB-BUVRLJJBSA-N
• XLogP: 6.82
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.51
LogP ≤ 5	6.82
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-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319312) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)no1.

What is the InChIKey of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZOIRGMFSNFFQRB-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H24Cl2N4O4S/c1-17-14-25(35-39-17)34-27(36)18(2)40-22-12-7-11-21(16-22)32-29(38)24(15-20-10-6-13-23(30)26(20)31)33-28(37)19-8-4-3-5-9-19/h3-16,18H,1-2H3,(H,32,38)(H,33,37)(H,34,35,36)/b24-15+.

What are the key properties of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 595.51 g/mol, XLogP of 6.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).