3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid

C24H22FN3O6S — CID 11167933

IUPAC3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
SMILESO=C1NC(=O)/C(=C\c2ccc(Oc3ccc(CC(NC(=O)C4CCCN4)C(=O)O)cc3)c(F)c2)S1
InChIInChI=1S/C24H22FN3O6S/c25-16-10-14(12-20-22(30)28-24(33)35-20)5-8-19(16)34-15-6-3-13(4-7-15)11-18(23(31)32)27-21(29)17-2-1-9-26-17/h3-8,10,12,17-18,26H,1-2,9,11H2,(H,27,29)(H,31,32)(H,28,30,33)/b20-12+
InChIKeyYXVDNMFVHWUYST-UDWIEESQSA-N
MW499.52 g/mol
LogP2.81
Rot. Bonds8

About 3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid

3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid (PubChem CID 11167933) has the molecular formula C24H22FN3O6S and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
PubChem CID11167933
Molecular FormulaC24H22FN3O6S
Molecular Weight499.52 g/mol
Exact Mass499.12
IUPAC Name3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
SMILESO=C1NC(=O)/C(=C\c2ccc(Oc3ccc(CC(NC(=O)C4CCCN4)C(=O)O)cc3)c(F)c2)S1
InChIInChI=1S/C24H22FN3O6S/c25-16-10-14(12-20-22(30)28-24(33)35-20)5-8-19(16)34-15-6-3-13(4-7-15)11-18(23(31)32)27-21(29)17-2-1-9-26-17/h3-8,10,12,17-18,26H,1-2,9,11H2,(H,27,29)(H,31,32)(H,28,30,33)/b20-12+
InChIKeyYXVDNMFVHWUYST-UDWIEESQSA-N
XLogP2.81
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10453469
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 146217516
(2S)-3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 146217461
methyl (2S)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87587680
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457379
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 24875551
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate
CID 138961498
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate
CID 173204215

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid?
The IUPAC name of 3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid (CID 11167933) is 3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid is O=C1NC(=O)/C(=C\c2ccc(Oc3ccc(CC(NC(=O)C4CCCN4)C(=O)O)cc3)c(F)c2)S1.
What is the InChIKey of 3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid?
The InChIKey is YXVDNMFVHWUYST-UDWIEESQSA-N. The full InChI is InChI=1S/C24H22FN3O6S/c25-16-10-14(12-20-22(30)28-24(33)35-20)5-8-19(16)34-15-6-3-13(4-7-15)11-18(23(31)32)27-21(29)17-2-1-9-26-17/h3-8,10,12,17-18,26H,1-2,9,11H2,(H,27,29)(H,31,32)(H,28,30,33)/b20-12+.
What are the key properties of 3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid?
3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid has a molecular weight of 499.52 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid is sourced from PubChem (CID 11167933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).