1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid

C20H19N3O5S — CID 4900555

IUPAC1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cn2c(O)c(C=C3C=Nc4ccccc43)sc2=O)CC1
InChIInChI=1S/C20H19N3O5S/c24-17(22-7-5-12(6-8-22)19(26)27)11-23-18(25)16(29-20(23)28)9-13-10-21-15-4-2-1-3-14(13)15/h1-4,9-10,12,25H,5-8,11H2,(H,26,27)
InChIKeyYZWMDTGKHXOHSH-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.20
Rot. Bonds4

About 1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid

1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 4900555) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid
PubChem CID4900555
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cn2c(O)c(C=C3C=Nc4ccccc43)sc2=O)CC1
InChIInChI=1S/C20H19N3O5S/c24-17(22-7-5-12(6-8-22)19(26)27)11-23-18(25)16(29-20(23)28)9-13-10-21-15-4-2-1-3-14(13)15/h1-4,9-10,12,25H,5-8,11H2,(H,26,27)
InChIKeyYZWMDTGKHXOHSH-UHFFFAOYSA-N
XLogP2.20
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid (CID 4900555) is 1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Cn2c(O)c(C=C3C=Nc4ccccc43)sc2=O)CC1.
What is the InChIKey of 1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is YZWMDTGKHXOHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-17(22-7-5-12(6-8-22)19(26)27)11-23-18(25)16(29-20(23)28)9-13-10-21-15-4-2-1-3-14(13)15/h1-4,9-10,12,25H,5-8,11H2,(H,26,27).
What are the key properties of 1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid?
1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 413.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4900555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).