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

C18H17N3O4S2 — CID 135718273

IUPAC2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S)C(=O)O
InChIInChI=1S/C18H17N3O4S2/c1-9(17(24)25)20-15(22)10(2)21-16(23)14(27-18(21)26)7-11-8-19-13-6-4-3-5-12(11)13/h3-10,23H,1-2H3,(H,20,22)(H,24,25)/b11-7+
InChIKeyWMFGBTSILNBBIH-YRNVUSSQSA-N
MW403.49 g/mol
LogP3.39
Rot. Bonds5

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

2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid (PubChem CID 135718273) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid
PubChem CID135718273
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S)C(=O)O
InChIInChI=1S/C18H17N3O4S2/c1-9(17(24)25)20-15(22)10(2)21-16(23)14(27-18(21)26)7-11-8-19-13-6-4-3-5-12(11)13/h3-10,23H,1-2H3,(H,20,22)(H,24,25)/b11-7+
InChIKeyWMFGBTSILNBBIH-YRNVUSSQSA-N
XLogP3.39
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid (CID 135718273) is 2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid is CC(NC(=O)C(C)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S)C(=O)O.
What is the InChIKey of 2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid?
The InChIKey is WMFGBTSILNBBIH-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-9(17(24)25)20-15(22)10(2)21-16(23)14(27-18(21)26)7-11-8-19-13-6-4-3-5-12(11)13/h3-10,23H,1-2H3,(H,20,22)(H,24,25)/b11-7+.
What are the key properties of 2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid?
2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid has a molecular weight of 403.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 135718273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).