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

C16H19N3O4S — CID 135927021

IUPAC2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCCCOc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C16H19N3O4S/c1-2-3-8-23-12-7-5-4-6-11(12)10-17-19-16-18-15(22)13(24-16)9-14(20)21/h4-7,10,13H,2-3,8-9H2,1H3,(H,20,21)(H,18,19,22)/b17-10+
InChIKeyAJMQSRHRBJMKLO-LICLKQGHSA-N
MW349.41 g/mol
LogP2.26
Rot. Bonds8

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

2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135927021) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135927021
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCCCOc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C16H19N3O4S/c1-2-3-8-23-12-7-5-4-6-11(12)10-17-19-16-18-15(22)13(24-16)9-14(20)21/h4-7,10,13H,2-3,8-9H2,1H3,(H,20,21)(H,18,19,22)/b17-10+
InChIKeyAJMQSRHRBJMKLO-LICLKQGHSA-N
XLogP2.26
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.26
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-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620995
2-[(2E,5R)-4-oxo-2-[(Z)-(2-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135772155
2-[2-[(3-methoxy-2-pentoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620142
2-[2-[[2-(2-amino-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620556
2-[2-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621334
2-[2-[[2-(cyclopropylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620132
2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135500775
2-[(2Z,5R)-2-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591636
2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621324
(2Z)-2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-ethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135681471
2-[2-[[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621207
2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135927021) is 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCCCOc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)O)S1.
What is the InChIKey of 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is AJMQSRHRBJMKLO-LICLKQGHSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-3-8-23-12-7-5-4-6-11(12)10-17-19-16-18-15(22)13(24-16)9-14(20)21/h4-7,10,13H,2-3,8-9H2,1H3,(H,20,21)(H,18,19,22)/b17-10+.
What are the key properties of 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 349.41 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135927021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).