2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

C27H25N5O3S — CID 135541009

IUPAC2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(N4CCN(c5ccccn5)CC4)c3)S2)cc1
InChIInChI=1S/C27H25N5O3S/c33-25(34)18-19-7-9-21(10-8-19)29-27-30-26(35)23(36-27)17-20-4-3-5-22(16-20)31-12-14-32(15-13-31)24-6-1-2-11-28-24/h1-11,16-17H,12-15,18H2,(H,33,34)(H,29,30,35)/b23-17-
InChIKeyZUKODSKHSKZLBH-QJOMJCCJSA-N
MW499.60 g/mol
LogP3.93
Rot. Bonds6

About 2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (PubChem CID 135541009) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
PubChem CID135541009
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(N4CCN(c5ccccn5)CC4)c3)S2)cc1
InChIInChI=1S/C27H25N5O3S/c33-25(34)18-19-7-9-21(10-8-19)29-27-30-26(35)23(36-27)17-20-4-3-5-22(16-20)31-12-14-32(15-13-31)24-6-1-2-11-28-24/h1-11,16-17H,12-15,18H2,(H,33,34)(H,29,30,35)/b23-17-
InChIKeyZUKODSKHSKZLBH-QJOMJCCJSA-N
XLogP3.93
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 158162665
CID 158162665
sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5Z)-4-oxo-5-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 173122778
2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541045
2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541018
2-[4-[[(5Z)-5-[[4-(2-cyanophenyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541041
2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541055
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087
(5Z)-2-phenylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135921879
(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 24792851
2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541071
(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841214
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (CID 135541009) is 2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is O=C(O)Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(N4CCN(c5ccccn5)CC4)c3)S2)cc1.
What is the InChIKey of 2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The InChIKey is ZUKODSKHSKZLBH-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H25N5O3S/c33-25(34)18-19-7-9-21(10-8-19)29-27-30-26(35)23(36-27)17-20-4-3-5-22(16-20)31-12-14-32(15-13-31)24-6-1-2-11-28-24/h1-11,16-17H,12-15,18H2,(H,33,34)(H,29,30,35)/b23-17-.
What are the key properties of 2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid has a molecular weight of 499.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 135541009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).