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

C25H24N2O4S — CID 135541071

IUPAC2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=C2/NC(=O)/C(=C\C3=C(OCc4ccccc4)CCCC3)S2)cc1
InChIInChI=1S/C25H24N2O4S/c28-23(29)14-17-10-12-20(13-11-17)26-25-27-24(30)22(32-25)15-19-8-4-5-9-21(19)31-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,15H,4-5,8-9,14,16H2,(H,28,29)(H,26,27,30)/b22-15+
InChIKeyHEHBABNYKTWWST-PXLXIMEGSA-N
MW448.54 g/mol
LogP5.09
Rot. Bonds7

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

2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (PubChem CID 135541071) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
PubChem CID135541071
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=C2/NC(=O)/C(=C\C3=C(OCc4ccccc4)CCCC3)S2)cc1
InChIInChI=1S/C25H24N2O4S/c28-23(29)14-17-10-12-20(13-11-17)26-25-27-24(30)22(32-25)15-19-8-4-5-9-21(19)31-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,15H,4-5,8-9,14,16H2,(H,28,29)(H,26,27,30)/b22-15+
InChIKeyHEHBABNYKTWWST-PXLXIMEGSA-N
XLogP5.09
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136614305
2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541055
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541062
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-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541045
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136614178
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137137178
4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135641422
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-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (CID 135541071) is 2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is O=C(O)Cc1ccc(/N=C2/NC(=O)/C(=C\C3=C(OCc4ccccc4)CCCC3)S2)cc1.
What is the InChIKey of 2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The InChIKey is HEHBABNYKTWWST-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H24N2O4S/c28-23(29)14-17-10-12-20(13-11-17)26-25-27-24(30)22(32-25)15-19-8-4-5-9-21(19)31-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,15H,4-5,8-9,14,16H2,(H,28,29)(H,26,27,30)/b22-15+.
What are the key properties of 2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid has a molecular weight of 448.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 135541071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).