6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid

C11H16N2O3S — CID 54950476

IUPAC6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
SMILESCc1nc(NC(=O)CCCCC(=O)O)sc1C
InChIInChI=1S/C11H16N2O3S/c1-7-8(2)17-11(12-7)13-9(14)5-3-4-6-10(15)16/h3-6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyOXZRVHCPUMVIJF-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.34
Rot. Bonds6

About 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid

6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid (PubChem CID 54950476) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
PubChem CID54950476
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
SMILESCc1nc(NC(=O)CCCCC(=O)O)sc1C
InChIInChI=1S/C11H16N2O3S/c1-7-8(2)17-11(12-7)13-9(14)5-3-4-6-10(15)16/h3-6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyOXZRVHCPUMVIJF-UHFFFAOYSA-N
XLogP2.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.34
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 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid (CID 54950476) is 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid is Cc1nc(NC(=O)CCCCC(=O)O)sc1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid?
The InChIKey is OXZRVHCPUMVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7-8(2)17-11(12-7)13-9(14)5-3-4-6-10(15)16/h3-6H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid?
6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid has a molecular weight of 256.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 54950476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).