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

C17H21N3O4S — CID 168620491

IUPAC2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESCCCCCOc1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1
InChIInChI=1S/C17H21N3O4S/c1-2-3-4-8-24-13-7-5-6-12(9-13)11-18-20-17-19-16(23)14(25-17)10-15(21)22/h5-7,9,11,14H,2-4,8,10H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyXJKRWOXTZHDFOG-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.65
Rot. Bonds9

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

2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620491) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620491
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESCCCCCOc1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1
InChIInChI=1S/C17H21N3O4S/c1-2-3-4-8-24-13-7-5-6-12(9-13)11-18-20-17-19-16(23)14(25-17)10-15(21)22/h5-7,9,11,14H,2-4,8,10H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyXJKRWOXTZHDFOG-UHFFFAOYSA-N
XLogP2.65
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-[[3-(carboxymethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135746163
2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620144
2-[2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620049
2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622268
2-[4-oxo-2-[[3-(3-phenylprop-2-enoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621434
2-[2-[[3-[(3-methoxyphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621036
2-[2-[[3-(3-morpholin-4-ylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621323
2-[(2E)-2-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470700
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620929
2-[(2Z,5R)-2-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895442
2-[(2Z,5R)-2-[(Z)-[3-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135937984
2-[4-oxo-2-[(3-pyridin-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168620930

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168620491) is 2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is CCCCCOc1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1.
What is the InChIKey of 2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is XJKRWOXTZHDFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-2-3-4-8-24-13-7-5-6-12(9-13)11-18-20-17-19-16(23)14(25-17)10-15(21)22/h5-7,9,11,14H,2-4,8,10H2,1H3,(H,21,22)(H,19,20,23).
What are the key properties of 2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 363.44 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).