(3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

C25H24FN3O4S — CID 41082310

IUPAC(3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C25H24FN3O4S/c26-20-8-6-18(7-9-20)14-21-24(32)29(25(33)34-21)13-11-27-23(31)19-15-22(30)28(16-19)12-10-17-4-2-1-3-5-17/h1-9,14,19H,10-13,15-16H2,(H,27,31)/b21-14-/t19-/m0/s1
InChIKeyGDZRLHBMJAMKBU-BJLUOBIUSA-N
MW481.55 g/mol
LogP3.07
Rot. Bonds8

About (3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

(3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 41082310) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is (3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID41082310
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC Name(3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C25H24FN3O4S/c26-20-8-6-18(7-9-20)14-21-24(32)29(25(33)34-21)13-11-27-23(31)19-15-22(30)28(16-19)12-10-17-4-2-1-3-5-17/h1-9,14,19H,10-13,15-16H2,(H,27,31)/b21-14-/t19-/m0/s1
InChIKeyGDZRLHBMJAMKBU-BJLUOBIUSA-N
XLogP3.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 71904661
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
(3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 92763093
(3S)-N-(4-fluorophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 9100479
2-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
(3S)-5-oxo-1-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide
CID 94115136
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
(3S)-1-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 9374348
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6378301
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide
CID 30790575
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
2-(3-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 76879645

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 41082310) is (3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)[C@H]1CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of (3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is GDZRLHBMJAMKBU-BJLUOBIUSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c26-20-8-6-18(7-9-20)14-21-24(32)29(25(33)34-21)13-11-27-23(31)19-15-22(30)28(16-19)12-10-17-4-2-1-3-5-17/h1-9,14,19H,10-13,15-16H2,(H,27,31)/b21-14-/t19-/m0/s1.
What are the key properties of (3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
(3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 41082310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).