2-(1,3-thiazole-4-carbonylamino)heptanoic acid

C11H16N2O3S — CID 67268591

IUPAC2-(1,3-thiazole-4-carbonylamino)heptanoic acid
SMILESCCCCCC(NC(=O)c1cscn1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-2-3-4-5-8(11(15)16)13-10(14)9-6-17-7-12-9/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyYHOGXPFFMJVPOZ-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.91
Rot. Bonds7

About 2-(1,3-thiazole-4-carbonylamino)heptanoic acid

2-(1,3-thiazole-4-carbonylamino)heptanoic acid (PubChem CID 67268591) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(1,3-thiazole-4-carbonylamino)heptanoic acid.

Molecular Properties

Compound Name2-(1,3-thiazole-4-carbonylamino)heptanoic acid
PubChem CID67268591
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(1,3-thiazole-4-carbonylamino)heptanoic acid
SMILESCCCCCC(NC(=O)c1cscn1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-2-3-4-5-8(11(15)16)13-10(14)9-6-17-7-12-9/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyYHOGXPFFMJVPOZ-UHFFFAOYSA-N
XLogP1.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.91
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 2-(1,3-thiazole-4-carbonylamino)heptanoic acid?
The IUPAC name of 2-(1,3-thiazole-4-carbonylamino)heptanoic acid (CID 67268591) is 2-(1,3-thiazole-4-carbonylamino)heptanoic acid.
What is the SMILES notation for 2-(1,3-thiazole-4-carbonylamino)heptanoic acid?
The canonical SMILES for 2-(1,3-thiazole-4-carbonylamino)heptanoic acid is CCCCCC(NC(=O)c1cscn1)C(=O)O.
What is the InChIKey of 2-(1,3-thiazole-4-carbonylamino)heptanoic acid?
The InChIKey is YHOGXPFFMJVPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-3-4-5-8(11(15)16)13-10(14)9-6-17-7-12-9/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1,3-thiazole-4-carbonylamino)heptanoic acid?
2-(1,3-thiazole-4-carbonylamino)heptanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazole-4-carbonylamino)heptanoic acid is sourced from PubChem (CID 67268591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).