5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid

C8H9N3O2S — CID 123926320

IUPAC5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid
SMILES[H]/N=C/CC(/C=N/[H])c1cnc(C(=O)O)s1
InChIInChI=1S/C8H9N3O2S/c9-2-1-5(3-10)6-4-11-7(14-6)8(12)13/h2-5,9-10H,1H2,(H,12,13)/b9-2+,10-3+
InChIKeyBWUWBSQLUJFSCV-YCRYFRDGSA-N
MW211.25 g/mol
LogP1.61
Rot. Bonds5

About 5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid

5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid (PubChem CID 123926320) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid
PubChem CID123926320
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid
SMILES[H]/N=C/CC(/C=N/[H])c1cnc(C(=O)O)s1
InChIInChI=1S/C8H9N3O2S/c9-2-1-5(3-10)6-4-11-7(14-6)8(12)13/h2-5,9-10H,1H2,(H,12,13)/b9-2+,10-3+
InChIKeyBWUWBSQLUJFSCV-YCRYFRDGSA-N
XLogP1.61
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid (CID 123926320) is 5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid is [H]/N=C/CC(/C=N/[H])c1cnc(C(=O)O)s1.
What is the InChIKey of 5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is BWUWBSQLUJFSCV-YCRYFRDGSA-N. The full InChI is InChI=1S/C8H9N3O2S/c9-2-1-5(3-10)6-4-11-7(14-6)8(12)13/h2-5,9-10H,1H2,(H,12,13)/b9-2+,10-3+.
What are the key properties of 5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid?
5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 211.25 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 123926320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).