2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid

C21H20N4O7S — CID 135851287

IUPAC2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
SMILESCOc1cc(/C=N/N=C2SC(CC(=O)NCC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O
InChIInChI=1S/C21H20N4O7S/c1-32-16-8-12(2-7-15(16)27)10-23-24-21-25(13-3-5-14(26)6-4-13)20(31)17(33-21)9-18(28)22-11-19(29)30/h2-8,10,17,26-27H,9,11H2,1H3,(H,22,28)(H,29,30)/b23-10+,24-21?
InChIKeyFLSGWYZPTDJCJO-MFVHQVPJSA-N
MW472.48 g/mol
LogP1.54
Rot. Bonds8

About 2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid

2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid (PubChem CID 135851287) has the molecular formula C21H20N4O7S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
PubChem CID135851287
Molecular FormulaC21H20N4O7S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC Name2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
SMILESCOc1cc(/C=N/N=C2SC(CC(=O)NCC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O
InChIInChI=1S/C21H20N4O7S/c1-32-16-8-12(2-7-15(16)27)10-23-24-21-25(13-3-5-14(26)6-4-13)20(31)17(33-21)9-18(28)22-11-19(29)30/h2-8,10,17,26-27H,9,11H2,1H3,(H,22,28)(H,29,30)/b23-10+,24-21?
InChIKeyFLSGWYZPTDJCJO-MFVHQVPJSA-N
XLogP1.54
TPSA161.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135601193
2-[(2E,5R)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136911111
N-(4-chlorophenyl)-2-[(2E)-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135585623
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347839
2-[(2E,5R)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6860125
N-(4-chlorophenyl)-2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(3-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135685650
2-[3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 3390739
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 7499751
2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
CID 1359152
2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347757
2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 5348494
2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
CID 98143930

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid (CID 135851287) is 2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid is COc1cc(/C=N/N=C2SC(CC(=O)NCC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O.
What is the InChIKey of 2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
The InChIKey is FLSGWYZPTDJCJO-MFVHQVPJSA-N. The full InChI is InChI=1S/C21H20N4O7S/c1-32-16-8-12(2-7-15(16)27)10-23-24-21-25(13-3-5-14(26)6-4-13)20(31)17(33-21)9-18(28)22-11-19(29)30/h2-8,10,17,26-27H,9,11H2,1H3,(H,22,28)(H,29,30)/b23-10+,24-21?.
What are the key properties of 2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid has a molecular weight of 472.48 g/mol, XLogP of 1.54, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 135851287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).