N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C30H23N3O5S — CID 21168837

IUPACN-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC2CC(=O)N(c3ccccc3)C2=O)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C30H23N3O5S/c34-27-19-26(30(37)33(27)22-10-5-2-6-11-22)39-24-15-13-21(14-16-24)31-29(36)25(18-23-12-7-17-38-23)32-28(35)20-8-3-1-4-9-20/h1-18,26H,19H2,(H,31,36)(H,32,35)/b25-18-
InChIKeyNZDBKUUPOHZELG-BWAHOGKJSA-N
MW537.60 g/mol
LogP5.11
Rot. Bonds8

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

N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21168837) has the molecular formula C30H23N3O5S and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21168837
Molecular FormulaC30H23N3O5S
Molecular Weight537.60 g/mol
Exact Mass537.14
IUPAC NameN-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC2CC(=O)N(c3ccccc3)C2=O)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C30H23N3O5S/c34-27-19-26(30(37)33(27)22-10-5-2-6-11-22)39-24-15-13-21(14-16-24)31-29(36)25(18-23-12-7-17-38-23)32-28(35)20-8-3-1-4-9-20/h1-18,26H,19H2,(H,31,36)(H,32,35)/b25-18-
InChIKeyNZDBKUUPOHZELG-BWAHOGKJSA-N
XLogP5.11
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 21170633
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
N-[(E)-3-[3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124657052
N-[(Z)-3-[4-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21171580
N-[(Z)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21170374
ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129533
N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21171284
N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 21173236
4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
CID 21171697
N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21171485
N-[(Z)-1-(2-chlorophenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21173077
N-[(Z)-3-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 21172165

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 21168837) is N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC2CC(=O)N(c3ccccc3)C2=O)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NZDBKUUPOHZELG-BWAHOGKJSA-N. The full InChI is InChI=1S/C30H23N3O5S/c34-27-19-26(30(37)33(27)22-10-5-2-6-11-22)39-24-15-13-21(14-16-24)31-29(36)25(18-23-12-7-17-38-23)32-28(35)20-8-3-1-4-9-20/h1-18,26H,19H2,(H,31,36)(H,32,35)/b25-18-.
What are the key properties of N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 537.60 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21168837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).