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

C14H13NO4S2 — CID 43829045

IUPAC2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1/C=C1/SC(=S)NC1=O)C(=O)O
InChIInChI=1S/C14H13NO4S2/c1-2-9(13(17)18)19-10-6-4-3-5-8(10)7-11-12(16)15-14(20)21-11/h3-7,9H,2H2,1H3,(H,17,18)(H,15,16,20)/b11-7+
InChIKeyMLTOAKNLMHTNJS-YRNVUSSQSA-N
MW323.40 g/mol
LogP2.42
Rot. Bonds5

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

2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid (PubChem CID 43829045) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
PubChem CID43829045
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1/C=C1/SC(=S)NC1=O)C(=O)O
InChIInChI=1S/C14H13NO4S2/c1-2-9(13(17)18)19-10-6-4-3-5-8(10)7-11-12(16)15-14(20)21-11/h3-7,9H,2H2,1H3,(H,17,18)(H,15,16,20)/b11-7+
InChIKeyMLTOAKNLMHTNJS-YRNVUSSQSA-N
XLogP2.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43829046
2-[2-[(E)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941589
(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946615
2-[2-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862711
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862757
(5Z)-5-[[2-(methylaminooxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878617
2-[2-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862712
(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037
2-[2-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862736
N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808593

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid (CID 43829045) is 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid is CCC(Oc1ccccc1/C=C1/SC(=S)NC1=O)C(=O)O.
What is the InChIKey of 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?
The InChIKey is MLTOAKNLMHTNJS-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-2-9(13(17)18)19-10-6-4-3-5-8(10)7-11-12(16)15-14(20)21-11/h3-7,9H,2H2,1H3,(H,17,18)(H,15,16,20)/b11-7+.
What are the key properties of 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?
2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid has a molecular weight of 323.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43829045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).