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

C15H12N2O3S2 — CID 2873277

IUPAC2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C15H12N2O3S2/c1-8(14(19)20)17-13(18)12(22-15(17)21)6-9-7-16-11-5-3-2-4-10(9)11/h2-8,18H,1H3,(H,19,20)
InChIKeyIPQXXGHQBFWJLV-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.89
Rot. Bonds3

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

2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (PubChem CID 2873277) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
PubChem CID2873277
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C15H12N2O3S2/c1-8(14(19)20)17-13(18)12(22-15(17)21)6-9-7-16-11-5-3-2-4-10(9)11/h2-8,18H,1H3,(H,19,20)
InChIKeyIPQXXGHQBFWJLV-UHFFFAOYSA-N
XLogP3.89
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.89
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

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
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-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 135529615
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
3-[4-Hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202403
2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 135441783
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-propan-2-yl-1,3-thiazole-2-thione
CID 135719225
2-[(5Z)-5-[(1H-indol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 4992086
2-[(5Z)-5-[(1H-indol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 2867715

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The IUPAC name of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (CID 2873277) is 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The canonical SMILES for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is CC(C(=O)O)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The InChIKey is IPQXXGHQBFWJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-8(14(19)20)17-13(18)12(22-15(17)21)6-9-7-16-11-5-3-2-4-10(9)11/h2-8,18H,1H3,(H,19,20).
What are the key properties of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid has a molecular weight of 332.41 g/mol, XLogP of 3.89, 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-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is sourced from PubChem (CID 2873277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).