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

C21H28N4O4S — CID 168621324

IUPAC2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccccc2OCCCCN2CCCCC2)NC1=O
InChIInChI=1S/C21H28N4O4S/c26-19(27)14-18-20(28)23-21(30-18)24-22-15-16-8-2-3-9-17(16)29-13-7-6-12-25-10-4-1-5-11-25/h2-3,8-9,15,18H,1,4-7,10-14H2,(H,26,27)(H,23,24,28)
InChIKeyCFWOSVSFOSTKMF-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.73
Rot. Bonds10

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

2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621324) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621324
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccccc2OCCCCN2CCCCC2)NC1=O
InChIInChI=1S/C21H28N4O4S/c26-19(27)14-18-20(28)23-21(30-18)24-22-15-16-8-2-3-9-17(16)29-13-7-6-12-25-10-4-1-5-11-25/h2-3,8-9,15,18H,1,4-7,10-14H2,(H,26,27)(H,23,24,28)
InChIKeyCFWOSVSFOSTKMF-UHFFFAOYSA-N
XLogP2.73
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621334
2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621889
2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135927021
2-[2-[[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621207
2-[2-[[2-(cyclopropylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620132
2-[(2E,5R)-4-oxo-2-[(Z)-(2-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135772155
2-[2-[[2-(3-methylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620995
2-[2-[[2-(2-amino-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620556
2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621322
2-[(2Z,5R)-2-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591636
2-[2-[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621320
2-[2-[[4-fluoro-2-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620438

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168621324) is 2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccccc2OCCCCN2CCCCC2)NC1=O.
What is the InChIKey of 2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is CFWOSVSFOSTKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c26-19(27)14-18-20(28)23-21(30-18)24-22-15-16-8-2-3-9-17(16)29-13-7-6-12-25-10-4-1-5-11-25/h2-3,8-9,15,18H,1,4-7,10-14H2,(H,26,27)(H,23,24,28).
What are the key properties of 2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 432.55 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).