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

C19H14FNO4S — CID 1231245

IUPACmethyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C19H14FNO4S/c1-25-18(23)14-6-2-12(3-7-14)10-16-17(22)21(19(24)26-16)11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3/b16-10-
InChIKeyUMVLHSGTIPMYIO-YBEGLDIGSA-N
MW371.39 g/mol
LogP3.85
Rot. Bonds4

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

methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 1231245) has the molecular formula C19H14FNO4S and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID1231245
Molecular FormulaC19H14FNO4S
Molecular Weight371.39 g/mol
Exact Mass371.06
IUPAC Namemethyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C19H14FNO4S/c1-25-18(23)14-6-2-12(3-7-14)10-16-17(22)21(19(24)26-16)11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3/b16-10-
InChIKeyUMVLHSGTIPMYIO-YBEGLDIGSA-N
XLogP3.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate with MolForge

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Related Compounds

4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 44561595
4-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2049608
3-((3-(4-Fluorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 5793518
methyl 4-[4-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-3-fluorophenyl]benzoate
CID 16746371
Methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3394424
4-(3-Benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
CID 562753
Nlrp3-IN-22
CID 148730803
4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 155698952
Methyl 4-((1,3-dioxoisoindolin-2-yl)methyl)benzoate
CID 787696
(2R)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 1590683
4-[(E)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1778937
Methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate
CID 2538764

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 1231245) is methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is UMVLHSGTIPMYIO-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H14FNO4S/c1-25-18(23)14-6-2-12(3-7-14)10-16-17(22)21(19(24)26-16)11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3/b16-10-.
What are the key properties of methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 371.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 1231245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).