N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C30H21Cl2N3O5S — CID 99129934

About N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99129934) has the molecular formula C30H21Cl2N3O5S and a molecular weight of 606.49 g/mol. Its IUPAC name is N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99129934
• Molecular Formula: C30H21Cl2N3O5S
• Molecular Weight: 606.49 g/mol
• Exact Mass: 605.06
• IUPAC Name: N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1)/C(=C/c1ccco1)NC(=O)c1ccccc1
• InChI: InChI=1S/C30H21Cl2N3O5S/c31-23-12-11-20(15-24(23)32)35-27(36)17-26(30(35)39)41-22-10-4-8-19(14-22)33-29(38)25(16-21-9-5-13-40-21)34-28(37)18-6-2-1-3-7-18/h1-16,26H,17H2,(H,33,38)(H,34,37)/b25-16-/t26-/m0/s1
• InChIKey: LLADPOHOHKVILD-HMUDIZEXSA-N
• XLogP: 6.42
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.49
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 99129934) is N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1)/C(=C/c1ccco1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LLADPOHOHKVILD-HMUDIZEXSA-N. The full InChI is InChI=1S/C30H21Cl2N3O5S/c31-23-12-11-20(15-24(23)32)35-27(36)17-26(30(35)39)41-22-10-4-8-19(14-22)33-29(38)25(16-21-9-5-13-40-21)34-28(37)18-6-2-1-3-7-18/h1-16,26H,17H2,(H,33,38)(H,34,37)/b25-16-/t26-/m0/s1.

What are the key properties of N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 606.49 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99129934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).