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

C14H10N2O3S2 — CID 135441783

IUPAC2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C14H10N2O3S2/c17-12(18)7-16-13(19)11(21-14(16)20)5-8-6-15-10-4-2-1-3-9(8)10/h1-6,19H,7H2,(H,17,18)/b8-5-
InChIKeyNWAKIGGEFKLHPE-YVMONPNESA-N
MW318.38 g/mol
LogP3.33
Rot. Bonds3

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

2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 135441783) has the molecular formula C14H10N2O3S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID135441783
Molecular FormulaC14H10N2O3S2
Molecular Weight318.38 g/mol
Exact Mass318.01
IUPAC Name2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C14H10N2O3S2/c17-12(18)7-16-13(19)11(21-14(16)20)5-8-6-15-10-4-2-1-3-9(8)10/h1-6,19H,7H2,(H,17,18)/b8-5-
InChIKeyNWAKIGGEFKLHPE-YVMONPNESA-N
XLogP3.33
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Rhodanine, 5-(3-indolylmethylene)-
CID 135501994
2-[5-(Anilinomethylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid
CID 2831516
(5E)-3-ethyl-5-(1H-indol-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 135448748
(Z)-5-((1H-indol-3-yl)methylene)thiazolidine-2,4-dione
CID 135420896
6-(5-((1H-indol-3-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)hexanoic acid
CID 135993357
2-[(5Z)-5-[(5-bromo-1H-indol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 135491009
3-[5-(1H-indol-3-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 135529615
3-amino-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 135935133
(5Z)-5-[(1H-indol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1543949
6-[4-Hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 1646304
3-Ethyl-5-(indol-3-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 135400590
(5Z)-4-hydroxy-5-(1H-indol-3-ylmethylidene)-1,3-thiazole-2(5H)-thione
CID 135420903

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 135441783) is 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is O=C(O)Cn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is NWAKIGGEFKLHPE-YVMONPNESA-N. The full InChI is InChI=1S/C14H10N2O3S2/c17-12(18)7-16-13(19)11(21-14(16)20)5-8-6-15-10-4-2-1-3-9(8)10/h1-6,19H,7H2,(H,17,18)/b8-5-.
What are the key properties of 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 318.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 135441783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).