2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C15H17N3O5S — CID 168620589

IUPAC2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(O)c(OC)c1
InChIInChI=1S/C15H17N3O5S/c1-3-8-4-9(13(21)10(5-8)23-2)7-16-18-15-17-14(22)11(24-15)6-12(19)20/h4-5,7,11,21H,3,6H2,1-2H3,(H,19,20)(H,17,18,22)
InChIKeyTYFLNVCMGVHSQZ-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.36
Rot. Bonds6

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

2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620589) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620589
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(O)c(OC)c1
InChIInChI=1S/C15H17N3O5S/c1-3-8-4-9(13(21)10(5-8)23-2)7-16-18-15-17-14(22)11(24-15)6-12(19)20/h4-5,7,11,21H,3,6H2,1-2H3,(H,19,20)(H,17,18,22)
InChIKeyTYFLNVCMGVHSQZ-UHFFFAOYSA-N
XLogP1.36
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135562474
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479110
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[2-[(2,4-dibromo-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622071
2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[2-[(2-hydroxy-5-methoxy-3,6-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620620
2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620093
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620609
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620589) is 2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(O)c(OC)c1.
What is the InChIKey of 2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is TYFLNVCMGVHSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-3-8-4-9(13(21)10(5-8)23-2)7-16-18-15-17-14(22)11(24-15)6-12(19)20/h4-5,7,11,21H,3,6H2,1-2H3,(H,19,20)(H,17,18,22).
What are the key properties of 2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 351.38 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).