2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H16FN3O4S — CID 137228796

IUPAC2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(C=CC(=O)c3ccc(F)cc3)cc2)NC1=O
InChIInChI=1S/C21H16FN3O4S/c22-16-8-6-15(7-9-16)17(26)10-5-13-1-3-14(4-2-13)12-23-25-21-24-20(29)18(30-21)11-19(27)28/h1-10,12,18H,11H2,(H,27,28)(H,24,25,29)
InChIKeyGQTBOMJBNKHZFM-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.12
Rot. Bonds7

About 2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 137228796) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID137228796
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Name2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(C=CC(=O)c3ccc(F)cc3)cc2)NC1=O
InChIInChI=1S/C21H16FN3O4S/c22-16-8-6-15(7-9-16)17(26)10-5-13-1-3-14(4-2-13)12-23-25-21-24-20(29)18(30-21)11-19(27)28/h1-10,12,18H,11H2,(H,27,28)(H,24,25,29)
InChIKeyGQTBOMJBNKHZFM-UHFFFAOYSA-N
XLogP3.12
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-[(3,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619747
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[2-[(3-bromo-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619727
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172942658
2-[2-[[4-(difluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619844
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 137228796) is 2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc(C=CC(=O)c3ccc(F)cc3)cc2)NC1=O.
What is the InChIKey of 2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is GQTBOMJBNKHZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c22-16-8-6-15(7-9-16)17(26)10-5-13-1-3-14(4-2-13)12-23-25-21-24-20(29)18(30-21)11-19(27)28/h1-10,12,18H,11H2,(H,27,28)(H,24,25,29).
What are the key properties of 2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 425.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 137228796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).