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

C17H16N2O3S2 — CID 3805865

IUPAC2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C17H16N2O3S2/c1-9(2)14(16(21)22)19-15(20)13(24-17(19)23)7-10-8-18-12-6-4-3-5-11(10)12/h3-9,14,20H,1-2H3,(H,21,22)
InChIKeyCMGHPUZMGORNPM-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.52
Rot. Bonds4

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

2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid (PubChem CID 3805865) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
PubChem CID3805865
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C17H16N2O3S2/c1-9(2)14(16(21)22)19-15(20)13(24-17(19)23)7-10-8-18-12-6-4-3-5-11(10)12/h3-9,14,20H,1-2H3,(H,21,22)
InChIKeyCMGHPUZMGORNPM-UHFFFAOYSA-N
XLogP4.52
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid (CID 3805865) is 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid is CC(C)C(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]-3-methylbutanoic acid?
The InChIKey is CMGHPUZMGORNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-9(2)14(16(21)22)19-15(20)13(24-17(19)23)7-10-8-18-12-6-4-3-5-11(10)12/h3-9,14,20H,1-2H3,(H,21,22).
What are the key properties of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid has a molecular weight of 360.46 g/mol, XLogP of 4.52, 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-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 3805865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).