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

C18H20N4O5S — CID 168621889

IUPAC2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccccc2OCCN2CCCC2=O)NC1=O
InChIInChI=1S/C18H20N4O5S/c23-15-6-3-7-22(15)8-9-27-13-5-2-1-4-12(13)11-19-21-18-20-17(26)14(28-18)10-16(24)25/h1-2,4-5,11,14H,3,6-10H2,(H,24,25)(H,20,21,26)
InChIKeyXORBNPRSFJEVOP-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.08
Rot. Bonds8

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

2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621889) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621889
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccccc2OCCN2CCCC2=O)NC1=O
InChIInChI=1S/C18H20N4O5S/c23-15-6-3-7-22(15)8-9-27-13-5-2-1-4-12(13)11-19-21-18-20-17(26)14(28-18)10-16(24)25/h1-2,4-5,11,14H,3,6-10H2,(H,24,25)(H,20,21,26)
InChIKeyXORBNPRSFJEVOP-UHFFFAOYSA-N
XLogP1.08
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.08
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-[4-oxo-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621324
2-[2-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621334
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-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[(2Z,5R)-2-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591636
2-[2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621727
2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylideneamino]guanidine
CID 168591840

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168621889) is 2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccccc2OCCN2CCCC2=O)NC1=O.
What is the InChIKey of 2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is XORBNPRSFJEVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c23-15-6-3-7-22(15)8-9-27-13-5-2-1-4-12(13)11-19-21-18-20-17(26)14(28-18)10-16(24)25/h1-2,4-5,11,14H,3,6-10H2,(H,24,25)(H,20,21,26).
What are the key properties of 2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 404.45 g/mol, XLogP of 1.08, 8 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-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).