4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C17H9ClFN2O3S- — CID 135766166

IUPAC4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESO=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H10ClFN2O3S/c18-12-8-11(5-6-13(12)19)20-17-21-15(22)14(25-17)7-9-1-3-10(4-2-9)16(23)24/h1-8H,(H,23,24)(H,20,21,22)/p-1/b14-7-
InChIKeyXIBBUVCKYAVHMW-AUWJEWJLSA-M
MW375.79 g/mol
LogP2.73
Rot. Bonds3

About 4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 135766166) has the molecular formula C17H9ClFN2O3S- and a molecular weight of 375.79 g/mol. Its IUPAC name is 4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID135766166
Molecular FormulaC17H9ClFN2O3S-
Molecular Weight375.79 g/mol
Exact Mass375.00
IUPAC Name4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESO=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H10ClFN2O3S/c18-12-8-11(5-6-13(12)19)20-17-21-15(22)14(25-17)7-9-1-3-10(4-2-9)16(23)24/h1-8H,(H,23,24)(H,20,21,22)/p-1/b14-7-
InChIKeyXIBBUVCKYAVHMW-AUWJEWJLSA-M
XLogP2.73
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 52.73
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

methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135523067
(5E)-5-[(4-chlorophenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136782340
4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851
4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135766173
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766142
methyl 4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 137064708
methyl 4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135404434
2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135486880
(5Z)-2-(2,4-dichlorophenyl)imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490686
(5E)-2-(3-chlorophenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062975
2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523330
(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782365

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of 4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 135766166) is 4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for 4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for 4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is O=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C\c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is XIBBUVCKYAVHMW-AUWJEWJLSA-M. The full InChI is InChI=1S/C17H10ClFN2O3S/c18-12-8-11(5-6-13(12)19)20-17-21-15(22)14(25-17)7-9-1-3-10(4-2-9)16(23)24/h1-8H,(H,23,24)(H,20,21,22)/p-1/b14-7-.
What are the key properties of 4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 375.79 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 135766166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).