2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

C19H15NO4S2 — CID 6532272

IUPAC2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H15NO4S2/c21-17(22)12-24-15-9-5-4-8-14(15)10-16-18(23)20(19(25)26-16)11-13-6-2-1-3-7-13/h1-10H,11-12H2,(H,21,22)/b16-10-
InChIKeyFITRSAHBWUEVJS-YBEGLDIGSA-N
MW385.47 g/mol
LogP3.55
Rot. Bonds6

About 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 6532272) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
PubChem CID6532272
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H15NO4S2/c21-17(22)12-24-15-9-5-4-8-14(15)10-16-18(23)20(19(25)26-16)11-13-6-2-1-3-7-13/h1-10H,11-12H2,(H,21,22)/b16-10-
InChIKeyFITRSAHBWUEVJS-YBEGLDIGSA-N
XLogP3.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6209412
(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5286971
3-benzyl-5-[[2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905849
2-[2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415907
2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1250049
2-[(5E)-5-[(2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2174249
[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 2294794
2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 27409321
3-benzyl-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891392
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871282
2-[2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126353395
2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid
CID 2205743

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (CID 6532272) is 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is FITRSAHBWUEVJS-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H15NO4S2/c21-17(22)12-24-15-9-5-4-8-14(15)10-16-18(23)20(19(25)26-16)11-13-6-2-1-3-7-13/h1-10H,11-12H2,(H,21,22)/b16-10-.
What are the key properties of 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 385.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 6532272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).