2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C18H13FN2O3S — CID 27435167

IUPAC2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N/c1ccccc1C(=O)O
InChIInChI=1S/C18H13FN2O3S/c1-21-16(22)15(10-11-5-4-6-12(19)9-11)25-18(21)20-14-8-3-2-7-13(14)17(23)24/h2-10H,1H3,(H,23,24)/b15-10-,20-18+
InChIKeyPSVWFHUTQNPYND-DOOOOMTHSA-N
MW356.38 g/mol
LogP3.76
Rot. Bonds3

About 2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 27435167) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID27435167
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N/c1ccccc1C(=O)O
InChIInChI=1S/C18H13FN2O3S/c1-21-16(22)15(10-11-5-4-6-12(19)9-11)25-18(21)20-14-8-3-2-7-13(14)17(23)24/h2-10H,1H3,(H,23,24)/b15-10-,20-18+
InChIKeyPSVWFHUTQNPYND-DOOOOMTHSA-N
XLogP3.76
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[(5Z)-3-methyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435117
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435233
(5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[(3-fluorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843211
ethyl 2-[3-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 9485585
2-[[(5Z)-5-[(4-carboxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27432776
2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486202
2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
3-methyl-2-phenylimino-5-[(3-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 123424373
2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27433511
2-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27433589
ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 9486813

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 27435167) is 2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is PSVWFHUTQNPYND-DOOOOMTHSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-21-16(22)15(10-11-5-4-6-12(19)9-11)25-18(21)20-14-8-3-2-7-13(14)17(23)24/h2-10H,1H3,(H,23,24)/b15-10-,20-18+.
What are the key properties of 2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 356.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[(3-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 27435167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).