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

C14H13NO4S2 — CID 27409905

IUPAC3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCN1C(=O)/C(=C\c2ccccc2OCCC(=O)O)SC1=S
InChIInChI=1S/C14H13NO4S2/c1-15-13(18)11(21-14(15)20)8-9-4-2-3-5-10(9)19-7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8+
InChIKeyRIIRMWCLVQALQQ-DHZHZOJOSA-N
MW323.40 g/mol
LogP2.37
Rot. Bonds5

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

3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 27409905) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
PubChem CID27409905
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCN1C(=O)/C(=C\c2ccccc2OCCC(=O)O)SC1=S
InChIInChI=1S/C14H13NO4S2/c1-15-13(18)11(21-14(15)20)8-9-4-2-3-5-10(9)19-7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8+
InChIKeyRIIRMWCLVQALQQ-DHZHZOJOSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.37
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 3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

4-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199137
4-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 27437836
6-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195825
4-[5-[(2-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654689
3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27417896
5-[[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895187
2-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43829046
3-methyl-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904838
(5E)-3-methyl-5-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273761
2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 27409321
2-[(5E)-5-[(2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2174249
5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907548

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid (CID 27409905) is 3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid is CN1C(=O)/C(=C\c2ccccc2OCCC(=O)O)SC1=S.
What is the InChIKey of 3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is RIIRMWCLVQALQQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-15-13(18)11(21-14(15)20)8-9-4-2-3-5-10(9)19-7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8+.
What are the key properties of 3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 323.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27409905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).