4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid

C10H12N2O3S — CID 170488410

IUPAC4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(=O)NCCC=Cc1csc(C(=O)O)n1
InChIInChI=1S/C10H12N2O3S/c1-7(13)11-5-3-2-4-8-6-16-9(12-8)10(14)15/h2,4,6H,3,5H2,1H3,(H,11,13)(H,14,15)
InChIKeyYWQMBFYIZCOQTM-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.38
Rot. Bonds5

About 4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid

4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 170488410) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid
PubChem CID170488410
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(=O)NCCC=Cc1csc(C(=O)O)n1
InChIInChI=1S/C10H12N2O3S/c1-7(13)11-5-3-2-4-8-6-16-9(12-8)10(14)15/h2,4,6H,3,5H2,1H3,(H,11,13)(H,14,15)
InChIKeyYWQMBFYIZCOQTM-UHFFFAOYSA-N
XLogP1.38
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid (CID 170488410) is 4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid is CC(=O)NCCC=Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is YWQMBFYIZCOQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-7(13)11-5-3-2-4-8-6-16-9(12-8)10(14)15/h2,4,6H,3,5H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid?
4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidobut-1-enyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 170488410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).