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

C16H20N4O3S — CID 168620080

IUPAC2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(c1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1)N(C)C
InChIInChI=1S/C16H20N4O3S/c1-10(20(2)3)12-6-4-5-11(7-12)9-17-19-16-18-15(23)13(24-16)8-14(21)22/h4-7,9-10,13H,8H2,1-3H3,(H,21,22)(H,18,19,23)
InChIKeyRXXMREGCMJJALI-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.71
Rot. Bonds6

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

2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620080) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620080
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(c1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1)N(C)C
InChIInChI=1S/C16H20N4O3S/c1-10(20(2)3)12-6-4-5-11(7-12)9-17-19-16-18-15(23)13(24-16)8-14(21)22/h4-7,9-10,13H,8H2,1-3H3,(H,21,22)(H,18,19,23)
InChIKeyRXXMREGCMJJALI-UHFFFAOYSA-N
XLogP1.71
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620080) is 2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(c1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1)N(C)C.
What is the InChIKey of 2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is RXXMREGCMJJALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10(20(2)3)12-6-4-5-11(7-12)9-17-19-16-18-15(23)13(24-16)8-14(21)22/h4-7,9-10,13H,8H2,1-3H3,(H,21,22)(H,18,19,23).
What are the key properties of 2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 348.43 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[1-(dimethylamino)ethyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).