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

C16H14N2O3S2 — CID 135602441

IUPAC2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C16H14N2O3S2/c1-2-12(15(20)21)18-14(19)13(23-16(18)22)7-9-8-17-11-6-4-3-5-10(9)11/h3-8,12,19H,2H2,1H3,(H,20,21)/b9-7+
InChIKeyGDTVCAJGYSLJPH-VQHVLOKHSA-N
MW346.43 g/mol
LogP4.28
Rot. Bonds4

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

2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (PubChem CID 135602441) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
PubChem CID135602441
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C16H14N2O3S2/c1-2-12(15(20)21)18-14(19)13(23-16(18)22)7-9-8-17-11-6-4-3-5-10(9)11/h3-8,12,19H,2H2,1H3,(H,20,21)/b9-7+
InChIKeyGDTVCAJGYSLJPH-VQHVLOKHSA-N
XLogP4.28
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (CID 135602441) is 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is CCC(C(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is GDTVCAJGYSLJPH-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-2-12(15(20)21)18-14(19)13(23-16(18)22)7-9-8-17-11-6-4-3-5-10(9)11/h3-8,12,19H,2H2,1H3,(H,20,21)/b9-7+.
What are the key properties of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 346.43 g/mol, XLogP of 4.28, 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-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 135602441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).