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

C19H15NO4S3 — CID 139661553

IUPAC2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CSc1ccccc1C=C1SC(=S)NC1=O
InChIInChI=1S/C19H15NO4S3/c21-17(22)10-24-14-7-3-1-6-13(14)11-26-15-8-4-2-5-12(15)9-16-18(23)20-19(25)27-16/h1-9H,10-11H2,(H,21,22)(H,20,23,25)
InChIKeyJYKNHGIHVVTCTH-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.93
Rot. Bonds7

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

2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid (PubChem CID 139661553) has the molecular formula C19H15NO4S3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid
PubChem CID139661553
Molecular FormulaC19H15NO4S3
Molecular Weight417.53 g/mol
Exact Mass417.02
IUPAC Name2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CSc1ccccc1C=C1SC(=S)NC1=O
InChIInChI=1S/C19H15NO4S3/c21-17(22)10-24-14-7-3-1-6-13(14)11-26-15-8-4-2-5-12(15)9-16-18(23)20-19(25)27-16/h1-9H,10-11H2,(H,21,22)(H,20,23,25)
InChIKeyJYKNHGIHVVTCTH-UHFFFAOYSA-N
XLogP3.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1298042
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902
2-[3-chloro-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 122579902
2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide
CID 44821100
(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037
2-[4-nitro-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6141997
methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate
CID 139661591
2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43829045
(5Z)-5-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 16634000
5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139661577
(5Z)-5-[[2-(methylaminooxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878617
2-[2-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1335970

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid (CID 139661553) is 2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid is O=C(O)COc1ccccc1CSc1ccccc1C=C1SC(=S)NC1=O.
What is the InChIKey of 2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid?
The InChIKey is JYKNHGIHVVTCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S3/c21-17(22)10-24-14-7-3-1-6-13(14)11-26-15-8-4-2-5-12(15)9-16-18(23)20-19(25)27-16/h1-9H,10-11H2,(H,21,22)(H,20,23,25).
What are the key properties of 2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid?
2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid has a molecular weight of 417.53 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid is sourced from PubChem (CID 139661553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).