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

C18H12FNO3S2 — CID 6528304

IUPAC3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIInChI=1S/C18H12FNO3S2/c1-10-2-5-12(17(22)23)9-14(10)20-16(21)15(25-18(20)24)8-11-3-6-13(19)7-4-11/h2-9H,1H3,(H,22,23)/b15-8-
InChIKeyNYCRGKFDIRSIJD-NVNXTCNLSA-N
MW373.43 g/mol
LogP4.24
Rot. Bonds3

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

3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (PubChem CID 6528304) has the molecular formula C18H12FNO3S2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
PubChem CID6528304
Molecular FormulaC18H12FNO3S2
Molecular Weight373.43 g/mol
Exact Mass373.02
IUPAC Name3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIInChI=1S/C18H12FNO3S2/c1-10-2-5-12(17(22)23)9-14(10)20-16(21)15(25-18(20)24)8-11-3-6-13(19)7-4-11/h2-9H,1H3,(H,22,23)/b15-8-
InChIKeyNYCRGKFDIRSIJD-NVNXTCNLSA-N
XLogP4.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.24
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

3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528363
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528410
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528137
3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528327
4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7655283
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528385
3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528217
3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoate
CID 7655602
3-[(5E)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6136570
4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 2582816
4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4515222
3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 27432553

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (CID 6528304) is 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S.
What is the InChIKey of 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The InChIKey is NYCRGKFDIRSIJD-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H12FNO3S2/c1-10-2-5-12(17(22)23)9-14(10)20-16(21)15(25-18(20)24)8-11-3-6-13(19)7-4-11/h2-9H,1H3,(H,22,23)/b15-8-.
What are the key properties of 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid has a molecular weight of 373.43 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is sourced from PubChem (CID 6528304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).