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

C17H21N5O3S — CID 168619931

IUPAC2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCN1CCN(c2ccc(C=NN=C3NC(=O)C(CC(=O)O)S3)cc2)CC1
InChIInChI=1S/C17H21N5O3S/c1-21-6-8-22(9-7-21)13-4-2-12(3-5-13)11-18-20-17-19-16(25)14(26-17)10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H,23,24)(H,19,20,25)
InChIKeyRUKKKGJCHUYEJE-UHFFFAOYSA-N
MW375.45 g/mol
LogP0.83
Rot. Bonds5

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

2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168619931) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168619931
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCN1CCN(c2ccc(C=NN=C3NC(=O)C(CC(=O)O)S3)cc2)CC1
InChIInChI=1S/C17H21N5O3S/c1-21-6-8-22(9-7-21)13-4-2-12(3-5-13)11-18-20-17-19-16(25)14(26-17)10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H,23,24)(H,19,20,25)
InChIKeyRUKKKGJCHUYEJE-UHFFFAOYSA-N
XLogP0.83
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135522439
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[(2E,5R)-2-[(Z)-(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135768505
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
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-[2-[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621320
2-[(2E)-2-[(E)-[4-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172942658
2-[2-[(4-tert-butylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622286
2-[2-[(4-borono-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620092

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168619931) is 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CN1CCN(c2ccc(C=NN=C3NC(=O)C(CC(=O)O)S3)cc2)CC1.
What is the InChIKey of 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is RUKKKGJCHUYEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-21-6-8-22(9-7-21)13-4-2-12(3-5-13)11-18-20-17-19-16(25)14(26-17)10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H,23,24)(H,19,20,25).
What are the key properties of 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 375.45 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168619931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).