[3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate

C24H17FN2O3S — CID 137069601

IUPAC[3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(OC(=O)c4cccc(F)c4)c3)S2)cc1
InChIInChI=1S/C24H17FN2O3S/c1-15-8-10-19(11-9-15)26-24-27-22(28)21(31-24)13-16-4-2-7-20(12-16)30-23(29)17-5-3-6-18(25)14-17/h2-14H,1H3,(H,26,27,28)/b21-13-
InChIKeySCOLEOFSGVXPDI-BKUYFWCQSA-N
MW432.48 g/mol
LogP5.24
Rot. Bonds4

About [3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate

[3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 137069601) has the molecular formula C24H17FN2O3S and a molecular weight of 432.48 g/mol. Its IUPAC name is [3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate
PubChem CID137069601
Molecular FormulaC24H17FN2O3S
Molecular Weight432.48 g/mol
Exact Mass432.09
IUPAC Name[3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(OC(=O)c4cccc(F)c4)c3)S2)cc1
InChIInChI=1S/C24H17FN2O3S/c1-15-8-10-19(11-9-15)26-24-27-22(28)21(31-24)13-16-4-2-7-20(12-16)30-23(29)17-5-3-6-18(25)14-17/h2-14H,1H3,(H,26,27,28)/b21-13-
InChIKeySCOLEOFSGVXPDI-BKUYFWCQSA-N
XLogP5.24
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.24
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-methylphenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063971
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135868134
(5E)-2-(4-fluorophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034519
[2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069830
[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 135456909
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188
(5E)-2-(4-bromophenyl)imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135761059
[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate
CID 137021490
(5Z)-2-(4-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135770906
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
(5E)-5-[(2,4-difluorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135841078
[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate
CID 137044112

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate (CID 137069601) is [3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(OC(=O)c4cccc(F)c4)c3)S2)cc1.
What is the InChIKey of [3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate?
The InChIKey is SCOLEOFSGVXPDI-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H17FN2O3S/c1-15-8-10-19(11-9-15)26-24-27-22(28)21(31-24)13-16-4-2-7-20(12-16)30-23(29)17-5-3-6-18(25)14-17/h2-14H,1H3,(H,26,27,28)/b21-13-.
What are the key properties of [3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate?
[3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 432.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 137069601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).