3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C26H21ClN2O4S — CID 18846312

IUPAC3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C26H21ClN2O4S/c1-2-29-24(30)23(34-26(29)28-21-5-3-4-19(15-21)25(31)32)14-17-8-12-22(13-9-17)33-16-18-6-10-20(27)11-7-18/h3-15H,2,16H2,1H3,(H,31,32)/b23-14-,28-26+
InChIKeyJNVWSYPOVUSRSL-LUAXBZEPSA-N
MW492.98 g/mol
LogP6.24
Rot. Bonds7

About 3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846312) has the molecular formula C26H21ClN2O4S and a molecular weight of 492.98 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846312
Molecular FormulaC26H21ClN2O4S
Molecular Weight492.98 g/mol
Exact Mass492.09
IUPAC Name3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C26H21ClN2O4S/c1-2-29-24(30)23(34-26(29)28-21-5-3-4-19(15-21)25(31)32)14-17-8-12-22(13-9-17)33-16-18-6-10-20(27)11-7-18/h3-15H,2,16H2,1H3,(H,31,32)/b23-14-,28-26+
InChIKeyJNVWSYPOVUSRSL-LUAXBZEPSA-N
XLogP6.24
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 56.24
H-Bond Donors ≤ 51
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

3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6209091
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846233
3-[[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208641
3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228104
3-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772059
3-[[5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765591
3-[[(5Z)-5-[[4-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227726
3-[[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765237
3-[[(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228594
3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227919
3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764584
2-[4-[(E)-[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486699

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846312) is 3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is JNVWSYPOVUSRSL-LUAXBZEPSA-N. The full InChI is InChI=1S/C26H21ClN2O4S/c1-2-29-24(30)23(34-26(29)28-21-5-3-4-19(15-21)25(31)32)14-17-8-12-22(13-9-17)33-16-18-6-10-20(27)11-7-18/h3-15H,2,16H2,1H3,(H,31,32)/b23-14-,28-26+.
What are the key properties of 3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 492.98 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).