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

C21H21N3O5S — CID 4870383

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

1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid (PubChem CID 4870383) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid
• PubChem CID: 4870383
• Molecular Formula: C21H21N3O5S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.12
• IUPAC Name: 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid
• SMILES: O=C(O)C1CCCCN1C(=O)CCn1c(O)c(C=C2C=Nc3ccccc32)sc1=O
• InChI: InChI=1S/C21H21N3O5S/c25-18(23-9-4-3-7-16(23)20(27)28)8-10-24-19(26)17(30-21(24)29)11-13-12-22-15-6-2-1-5-14(13)15/h1-2,5-6,11-12,16,26H,3-4,7-10H2,(H,27,28)
• InChIKey: DTVCSRWPSUIHJX-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 112.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid (CID 4870383) is 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CCn1c(O)c(C=C2C=Nc3ccccc32)sc1=O.

What is the InChIKey of 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid?

The InChIKey is DTVCSRWPSUIHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c25-18(23-9-4-3-7-16(23)20(27)28)8-10-24-19(26)17(30-21(24)29)11-13-12-22-15-6-2-1-5-14(13)15/h1-2,5-6,11-12,16,26H,3-4,7-10H2,(H,27,28).

What are the key properties of 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid?

1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4870383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).