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

C18H12FNO3S2 — CID 155698952

IUPAC4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C18H12FNO3S2/c19-14-3-1-2-12(8-14)10-20-16(21)15(25-18(20)24)9-11-4-6-13(7-5-11)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-
InChIKeyLRHMMUWUZQLQGV-DHDCSXOGSA-N
MW373.43 g/mol
LogP3.93
Rot. Bonds4

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

4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 155698952) has the molecular formula C18H12FNO3S2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID155698952
Molecular FormulaC18H12FNO3S2
Molecular Weight373.43 g/mol
Exact Mass373.02
IUPAC Name4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C18H12FNO3S2/c19-14-3-1-2-12(8-14)10-20-16(21)15(25-18(20)24)9-11-4-6-13(7-5-11)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-
InChIKeyLRHMMUWUZQLQGV-DHDCSXOGSA-N
XLogP3.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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-[(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 3235649
4-[(4-Trifluoromethyl-benzoylamino)-methyl]-benzoic acid
CID 729657
4-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2049608
4-((2-Oxopyrrolidin-1-yl)methyl)benzoic acid
CID 4962200
(R)-4-[3-(1-Carboxy-2-phenyl-ethyl)-4-oxo-2-thioxo-thiazolidin-5(Z)-ylidenemethyl]-benzoic acid
CID 1590671
4-[(E)-[3-[(1R)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1590673
3-((3-(4-Fluorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 5793518
4-{(E)-[3-(1-Carboxy-2-phenylethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 6004346
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
4-((3-(4-Fluoro-3-(trifluoromethyl)phenyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 44237644

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 155698952) is 4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is LRHMMUWUZQLQGV-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H12FNO3S2/c19-14-3-1-2-12(8-14)10-20-16(21)15(25-18(20)24)9-11-4-6-13(7-5-11)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-.
What are the key properties of 4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 373.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[(3-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 155698952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).