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

C26H20ClFN2O4S — CID 4764968

IUPAC3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccccc3F)c(Cl)c2)S/C1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C26H20ClFN2O4S/c1-2-30-24(31)23(35-26(30)29-19-8-5-7-17(14-19)25(32)33)13-16-10-11-22(20(27)12-16)34-15-18-6-3-4-9-21(18)28/h3-14H,2,15H2,1H3,(H,32,33)/b23-13?,29-26-
InChIKeyFATKHNLFMFWDNI-DZFSJMIMSA-N
MW510.97 g/mol
LogP6.38
Rot. Bonds7

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

3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4764968) has the molecular formula C26H20ClFN2O4S and a molecular weight of 510.97 g/mol. Its IUPAC name is 3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID4764968
Molecular FormulaC26H20ClFN2O4S
Molecular Weight510.97 g/mol
Exact Mass510.08
IUPAC Name3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccccc3F)c(Cl)c2)S/C1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C26H20ClFN2O4S/c1-2-30-24(31)23(35-26(30)29-19-8-5-7-17(14-19)25(32)33)13-16-10-11-22(20(27)12-16)34-15-18-6-3-4-9-21(18)28/h3-14H,2,15H2,1H3,(H,32,33)/b23-13?,29-26-
InChIKeyFATKHNLFMFWDNI-DZFSJMIMSA-N
XLogP6.38
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 56.38
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-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228001
3-[[5-[[4-(carboxymethoxy)-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772187
3-[[5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765591
4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228285
3-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6209201
3-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764730
3-[[(5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228021
3-[[5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764505
3-[[(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208192
3-[[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126027539
3-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228671
3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764584

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4764968) is 3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2ccc(OCc3ccccc3F)c(Cl)c2)S/C1=N\c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is FATKHNLFMFWDNI-DZFSJMIMSA-N. The full InChI is InChI=1S/C26H20ClFN2O4S/c1-2-30-24(31)23(35-26(30)29-19-8-5-7-17(14-19)25(32)33)13-16-10-11-22(20(27)12-16)34-15-18-6-3-4-9-21(18)28/h3-14H,2,15H2,1H3,(H,32,33)/b23-13?,29-26-.
What are the key properties of 3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 510.97 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4764968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).