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'}

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Related Compounds

6-(5-((1H-indol-3-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)hexanoic acid
CID 135993357
2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 135441783
3-[5-(1H-indol-3-ylmethylene)-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-[4-Hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202403
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-propan-2-yl-1,3-thiazole-2-thione
CID 135719225
2-[4-Hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 4992086
[(Z)-5-[(3-indolyl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]phenylacetic acid
CID 2867715
2-[4-Hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 3852208
2-(5-(1H-Indol-3-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)pentanoic acid
CID 135602442
2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135881834
4-[5-[(Z)-(7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 136140812

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).