2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C14H15N3O5S — CID 168622010

IUPAC2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(C)c(C=NN=C2NC(=O)C(CC(=O)O)S2)c(O)c1
InChIInChI=1S/C14H15N3O5S/c1-7-3-8(22-2)4-10(18)9(7)6-15-17-14-16-13(21)11(23-14)5-12(19)20/h3-4,6,11,18H,5H2,1-2H3,(H,19,20)(H,16,17,21)
InChIKeyARUCAEGSHGJLNU-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.11
Rot. Bonds5

About 2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622010) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622010
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(C)c(C=NN=C2NC(=O)C(CC(=O)O)S2)c(O)c1
InChIInChI=1S/C14H15N3O5S/c1-7-3-8(22-2)4-10(18)9(7)6-15-17-14-16-13(21)11(23-14)5-12(19)20/h3-4,6,11,18H,5H2,1-2H3,(H,19,20)(H,16,17,21)
InChIKeyARUCAEGSHGJLNU-UHFFFAOYSA-N
XLogP1.11
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.11
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-[2-[(2-hydroxy-7-methoxynaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621911
2-[2-[(2-hydroxy-5-methoxy-3,6-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620620
2-[2-[[2,6-dimethyl-4-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620166
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621269
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-fluoro-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620018
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[(2,4-difluoro-5-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620798
2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620609
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479110

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622010) is 2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(C)c(C=NN=C2NC(=O)C(CC(=O)O)S2)c(O)c1.
What is the InChIKey of 2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is ARUCAEGSHGJLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-7-3-8(22-2)4-10(18)9(7)6-15-17-14-16-13(21)11(23-14)5-12(19)20/h3-4,6,11,18H,5H2,1-2H3,(H,19,20)(H,16,17,21).
What are the key properties of 2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 337.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).