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

C17H10FNO3S2 — CID 1201069

IUPAC4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1
InChIInChI=1S/C17H10FNO3S2/c18-12-5-1-10(2-6-12)9-14-15(20)19(17(23)24-14)13-7-3-11(4-8-13)16(21)22/h1-9H,(H,21,22)/b14-9-
InChIKeySBAWETQNNLKNNE-ZROIWOOFSA-N
MW359.40 g/mol
LogP3.93
Rot. Bonds3

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

4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 1201069) has the molecular formula C17H10FNO3S2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID1201069
Molecular FormulaC17H10FNO3S2
Molecular Weight359.40 g/mol
Exact Mass359.01
IUPAC Name4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1
InChIInChI=1S/C17H10FNO3S2/c18-12-5-1-10(2-6-12)9-14-15(20)19(17(23)24-14)13-7-3-11(4-8-13)16(21)22/h1-9H,(H,21,22)/b14-9-
InChIKeySBAWETQNNLKNNE-ZROIWOOFSA-N
XLogP3.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
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-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
CFTR(inh)-172
CID 504670
5-((4-Carboxyphenyl)methylene)-2-thioxo-3-((3-trifluoromethyl)phenyl-4-thiazolidinone
CID 1554208
4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
CID 233538
4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
4-(Benzoylamino)benzoic acid
CID 252597
4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid
CID 86925
Carboxyebselen
CID 192654
3-(4-Oxo-2-thioxothiazolidin-3-yl)benzoic acid
CID 302889
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 702292
(Z)-4-(2-(2,4-dioxothiazolidin-5-ylidene)acetamido)benzoic acid
CID 1383563
4-[Acetyl(benzyl)amino]benzoic acid
CID 660409

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 1201069) is 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1.
What is the InChIKey of 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is SBAWETQNNLKNNE-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H10FNO3S2/c18-12-5-1-10(2-6-12)9-14-15(20)19(17(23)24-14)13-7-3-11(4-8-13)16(21)22/h1-9H,(H,21,22)/b14-9-.
What are the key properties of 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 359.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 1201069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).