2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C12H10N2O3S2 — CID 2831516

IUPAC2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(/C=N/c2ccccc2)sc1=S
InChIInChI=1S/C12H10N2O3S2/c15-10(16)7-14-11(17)9(19-12(14)18)6-13-8-4-2-1-3-5-8/h1-6,17H,7H2,(H,15,16)/b13-6+
InChIKeyRUDXRNKMEHBHCH-AWNIVKPZSA-N
MW294.36 g/mol
LogP2.82
Rot. Bonds4

About 2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 2831516) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID2831516
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(/C=N/c2ccccc2)sc1=S
InChIInChI=1S/C12H10N2O3S2/c15-10(16)7-14-11(17)9(19-12(14)18)6-13-8-4-2-1-3-5-8/h1-6,17H,7H2,(H,15,16)/b13-6+
InChIKeyRUDXRNKMEHBHCH-AWNIVKPZSA-N
XLogP2.82
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Thiazolidinone, 3-ethyl-5-[(phenylamino)methylene]-2-thioxo-
CID 170221
(E)-3-ethyl-5-((phenylamino)methylene)thiazolidine-2,4-dione
CID 1416942
5-[(Phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1870876
2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 135441783
(5Z)-5-(anilinomethylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4274100
3-Butyl-5-(5-phenylamino-penta-2,4-dienylidene)-2-thioxo-thiazolidin-4-one
CID 135451622
3-Ethyl-5-(5-phenylamino-penta-2,4-dienylidene)-2-thioxo-thiazolidin-4-one
CID 135451167
3-Ethyl-4-hydroxy-5-(5-phenyliminopenta-1,3-dienyl)-1,3-thiazole-2-thione
CID 3115051
3-Butyl-4-hydroxy-5-(5-phenyliminopenta-1,3-dienyl)-1,3-thiazole-2-thione
CID 3115052
2-[4-Hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 2873277
(Z)-2-(5-((1H-indol-3-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 135420839
3-Ethyl-5-(((4-fluorophenyl)amino)methylene)-2-thioxo-1,3-thiazolidin-4-one
CID 4075496

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 2831516) is 2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is O=C(O)Cn1c(O)c(/C=N/c2ccccc2)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is RUDXRNKMEHBHCH-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c15-10(16)7-14-11(17)9(19-12(14)18)6-13-8-4-2-1-3-5-8/h1-6,17H,7H2,(H,15,16)/b13-6+.
What are the key properties of 2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 294.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 2831516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).