N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C37H26N4O5S2 — CID 99679357

IUPACN-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C37H26N4O5S2/c42-33-22-32(37(45)41(33)26-17-15-24(16-18-26)36-40-29-13-4-5-14-31(29)46-36)48-28-11-6-10-25(20-28)38-35(44)30(21-27-12-7-19-47-27)39-34(43)23-8-2-1-3-9-23/h1-21,32H,22H2,(H,38,44)(H,39,43)/b30-21+/t32-/m1/s1
InChIKeyKPTVMGNASPCZLL-NSQMGQQPSA-N
MW670.77 g/mol
LogP7.39
Rot. Bonds9

About N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 99679357) has the molecular formula C37H26N4O5S2 and a molecular weight of 670.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID99679357
Molecular FormulaC37H26N4O5S2
Molecular Weight670.77 g/mol
Exact Mass670.13
IUPAC NameN-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C37H26N4O5S2/c42-33-22-32(37(45)41(33)26-17-15-24(16-18-26)36-40-29-13-4-5-14-31(29)46-36)48-28-11-6-10-25(20-28)38-35(44)30(21-27-12-7-19-47-27)39-34(43)23-8-2-1-3-9-23/h1-21,32H,22H2,(H,38,44)(H,39,43)/b30-21+/t32-/m1/s1
InChIKeyKPTVMGNASPCZLL-NSQMGQQPSA-N
XLogP7.39
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057537
N-[(Z)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 99679677
N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 99679524
N-[(Z)-3-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21173088
N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 99679201
N-[(E)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 99679578
N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99679625
N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99679836
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-[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-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 99679648
N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19057716

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 99679357) is N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is KPTVMGNASPCZLL-NSQMGQQPSA-N. The full InChI is InChI=1S/C37H26N4O5S2/c42-33-22-32(37(45)41(33)26-17-15-24(16-18-26)36-40-29-13-4-5-14-31(29)46-36)48-28-11-6-10-25(20-28)38-35(44)30(21-27-12-7-19-47-27)39-34(43)23-8-2-1-3-9-23/h1-21,32H,22H2,(H,38,44)(H,39,43)/b30-21+/t32-/m1/s1.
What are the key properties of N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 670.77 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).