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

C17H21N3O4S — CID 168620995

IUPAC2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)CCOc1ccccc1C=NN=C1NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C17H21N3O4S/c1-11(2)7-8-24-13-6-4-3-5-12(13)10-18-20-17-19-16(23)14(25-17)9-15(21)22/h3-6,10-11,14H,7-9H2,1-2H3,(H,21,22)(H,19,20,23)
InChIKeyWAXGNUKZZFIFNC-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.51
Rot. Bonds8

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

2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620995) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620995
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)CCOc1ccccc1C=NN=C1NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C17H21N3O4S/c1-11(2)7-8-24-13-6-4-3-5-12(13)10-18-20-17-19-16(23)14(25-17)9-15(21)22/h3-6,10-11,14H,7-9H2,1-2H3,(H,21,22)(H,19,20,23)
InChIKeyWAXGNUKZZFIFNC-UHFFFAOYSA-N
XLogP2.51
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135927021
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[(2E,5R)-4-oxo-2-[(Z)-(2-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135772155
2-[2-[[2-(2-amino-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620556
2-[2-[[2-(cyclopropylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620132
2-[(2Z,5R)-2-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591636
2-[2-[[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621207
2-[2-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621334
2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621324
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)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621889

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620995) is 2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(C)CCOc1ccccc1C=NN=C1NC(=O)C(CC(=O)O)S1.
What is the InChIKey of 2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is WAXGNUKZZFIFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-11(2)7-8-24-13-6-4-3-5-12(13)10-18-20-17-19-16(23)14(25-17)9-15(21)22/h3-6,10-11,14H,7-9H2,1-2H3,(H,21,22)(H,19,20,23).
What are the key properties of 2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 363.44 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).