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

C20H26N4O5S — CID 168621322

IUPAC2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1OCCN1CCCCC1
InChIInChI=1S/C20H26N4O5S/c1-28-16-11-14(5-6-15(16)29-10-9-24-7-3-2-4-8-24)13-21-23-20-22-19(27)17(30-20)12-18(25)26/h5-6,11,13,17H,2-4,7-10,12H2,1H3,(H,25,26)(H,22,23,27)
InChIKeyBSFWXKPXCXBSGL-UHFFFAOYSA-N
MW434.52 g/mol
LogP1.96
Rot. Bonds9

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

2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621322) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621322
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1OCCN1CCCCC1
InChIInChI=1S/C20H26N4O5S/c1-28-16-11-14(5-6-15(16)29-10-9-24-7-3-2-4-8-24)13-21-23-20-22-19(27)17(30-20)12-18(25)26/h5-6,11,13,17H,2-4,7-10,12H2,1H3,(H,25,26)(H,22,23,27)
InChIKeyBSFWXKPXCXBSGL-UHFFFAOYSA-N
XLogP1.96
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621446
2-[(2Z,5S)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895470
2-[(5S)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136689612
2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621324
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621423
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470560
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620825
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621322) is 2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1OCCN1CCCCC1.
What is the InChIKey of 2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is BSFWXKPXCXBSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-28-16-11-14(5-6-15(16)29-10-9-24-7-3-2-4-8-24)13-21-23-20-22-19(27)17(30-20)12-18(25)26/h5-6,11,13,17H,2-4,7-10,12H2,1H3,(H,25,26)(H,22,23,27).
What are the key properties of 2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 434.52 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).