3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C18H15NO4S2 — CID 163804195

IUPAC3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NC(S)S/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H15NO4S2/c20-16-15(25-18(24)19-16)9-11-4-6-14(7-5-11)23-10-12-2-1-3-13(8-12)17(21)22/h1-9,18,24H,10H2,(H,19,20)(H,21,22)/b15-9+
InChIKeyNHORREWSTNEYPM-OQLLNIDSSA-N
MW373.46 g/mol
LogP3.38
Rot. Bonds5

About 3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 163804195) has the molecular formula C18H15NO4S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID163804195
Molecular FormulaC18H15NO4S2
Molecular Weight373.46 g/mol
Exact Mass373.04
IUPAC Name3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NC(S)S/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H15NO4S2/c20-16-15(25-18(24)19-16)9-11-4-6-14(7-5-11)23-10-12-2-1-3-13(8-12)17(21)22/h1-9,18,24H,10H2,(H,19,20)(H,21,22)/b15-9+
InChIKeyNHORREWSTNEYPM-OQLLNIDSSA-N
XLogP3.38
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126202491
3-[[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2918409
3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1354274
3-[[4-[[1-(3-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1334952
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[[4-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2889085
3-[(4-thiophen-3-ylphenoxy)methyl]benzoic acid
CID 11623751
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 10195729
3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 7872690
3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2186801
N-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131087

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 163804195) is 3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C1NC(S)S/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is NHORREWSTNEYPM-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H15NO4S2/c20-16-15(25-18(24)19-16)9-11-4-6-14(7-5-11)23-10-12-2-1-3-13(8-12)17(21)22/h1-9,18,24H,10H2,(H,19,20)(H,21,22)/b15-9+.
What are the key properties of 3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 163804195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).