2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid

C12H12N2O3S2 — CID 82097002

IUPAC2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCN2C(=O)CSC2=S)cc1
InChIInChI=1S/C12H12N2O3S2/c15-10-6-19-12(18)14(10)7-13-9-3-1-8(2-4-9)5-11(16)17/h1-4,13H,5-7H2,(H,16,17)
InChIKeyDXPDCYYOCQZOED-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.54
Rot. Bonds5

About 2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid

2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid (PubChem CID 82097002) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid
PubChem CID82097002
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCN2C(=O)CSC2=S)cc1
InChIInChI=1S/C12H12N2O3S2/c15-10-6-19-12(18)14(10)7-13-9-3-1-8(2-4-9)5-11(16)17/h1-4,13H,5-7H2,(H,16,17)
InChIKeyDXPDCYYOCQZOED-UHFFFAOYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 110858692
2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenoxy]phenyl]acetic acid
CID 154356336
3-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18593001
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile
CID 3141057
N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9313892
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-phenylsulfanylacetamide
CID 2625002
methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
CID 9413559
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]anilino]azanium chloride
CID 10541321
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide
CID 9315278

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid (CID 82097002) is 2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid is O=C(O)Cc1ccc(NCN2C(=O)CSC2=S)cc1.
What is the InChIKey of 2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid?
The InChIKey is DXPDCYYOCQZOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-10-6-19-12(18)14(10)7-13-9-3-1-8(2-4-9)5-11(16)17/h1-4,13H,5-7H2,(H,16,17).
What are the key properties of 2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid?
2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid has a molecular weight of 296.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid is sourced from PubChem (CID 82097002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).