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

C17H21N3O3S — CID 172942658

IUPAC2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C17H21N3O3S/c1-4-17(2,3)12-7-5-11(6-8-12)10-18-20-16-19-15(23)13(24-16)9-14(21)22/h5-8,10,13H,4,9H2,1-3H3,(H,21,22)(H,19,20,23)/b18-10+
InChIKeyOSMUDRJKZQXOAT-VCHYOVAHSA-N
MW347.44 g/mol
LogP2.77
Rot. Bonds6

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

2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 172942658) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID172942658
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C17H21N3O3S/c1-4-17(2,3)12-7-5-11(6-8-12)10-18-20-16-19-15(23)13(24-16)9-14(21)22/h5-8,10,13H,4,9H2,1-3H3,(H,21,22)(H,19,20,23)/b18-10+
InChIKeyOSMUDRJKZQXOAT-VCHYOVAHSA-N
XLogP2.77
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[2-[(4-tert-butylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622286
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[2-[[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135463106
2-[(2E)-2-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135715561
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 142410311
2-[2-[(4-butylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620226
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 172942658) is 2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is OSMUDRJKZQXOAT-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-17(2,3)12-7-5-11(6-8-12)10-18-20-16-19-15(23)13(24-16)9-14(21)22/h5-8,10,13H,4,9H2,1-3H3,(H,21,22)(H,19,20,23)/b18-10+.
What are the key properties of 2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 347.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 172942658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).