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

C18H21N3O3S2 — CID 168621746

IUPAC2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(SC3CCCCC3)cc2)NC1=O
InChIInChI=1S/C18H21N3O3S2/c22-16(23)10-15-17(24)20-18(26-15)21-19-11-12-6-8-14(9-7-12)25-13-4-2-1-3-5-13/h6-9,11,13,15H,1-5,10H2,(H,22,23)(H,20,21,24)
InChIKeyJEXXNBINDSDINY-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.51
Rot. Bonds6

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

2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621746) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621746
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(SC3CCCCC3)cc2)NC1=O
InChIInChI=1S/C18H21N3O3S2/c22-16(23)10-15-17(24)20-18(26-15)21-19-11-12-6-8-14(9-7-12)25-13-4-2-1-3-5-13/h6-9,11,13,15H,1-5,10H2,(H,22,23)(H,20,21,24)
InChIKeyJEXXNBINDSDINY-UHFFFAOYSA-N
XLogP3.51
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.51
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'}

Analyze 2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid with MolForge

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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-[2-[[4-(cyclohexanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621408
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-butylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620226
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621746) is 2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc(SC3CCCCC3)cc2)NC1=O.
What is the InChIKey of 2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is JEXXNBINDSDINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c22-16(23)10-15-17(24)20-18(26-15)21-19-11-12-6-8-14(9-7-12)25-13-4-2-1-3-5-13/h6-9,11,13,15H,1-5,10H2,(H,22,23)(H,20,21,24).
What are the key properties of 2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 391.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).