2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C14H15N3O5S — CID 135766270

IUPAC2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1OC
InChIInChI=1S/C14H15N3O5S/c1-21-9-4-3-8(5-10(9)22-2)7-15-17-14-16-13(20)11(23-14)6-12(18)19/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyWUCUGRIUQCWWMK-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.10
Rot. Bonds6

About 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135766270) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135766270
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1OC
InChIInChI=1S/C14H15N3O5S/c1-21-9-4-3-8(5-10(9)22-2)7-15-17-14-16-13(20)11(23-14)6-12(18)19/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyWUCUGRIUQCWWMK-UHFFFAOYSA-N
XLogP1.10
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
2-[2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621446
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(2Z,5S)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895470
2-[(5S)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136689612
2-[(2E)-2-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135828336
(2Z,5S)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135852398
2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621423
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470560

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135766270) is 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1OC.
What is the InChIKey of 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is WUCUGRIUQCWWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-21-9-4-3-8(5-10(9)22-2)7-15-17-14-16-13(20)11(23-14)6-12(18)19/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H,16,17,20).
What are the key properties of 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 337.36 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135766270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).