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

C12H18N2O3S — CID 54952977

IUPAC6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
SMILESCCc1nc(NC(=O)CCCCC(=O)O)sc1C
InChIInChI=1S/C12H18N2O3S/c1-3-9-8(2)18-12(13-9)14-10(15)6-4-5-7-11(16)17/h3-7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyKTXRVAGXJMSVRC-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.60
Rot. Bonds7

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

6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid (PubChem CID 54952977) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
PubChem CID54952977
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
SMILESCCc1nc(NC(=O)CCCCC(=O)O)sc1C
InChIInChI=1S/C12H18N2O3S/c1-3-9-8(2)18-12(13-9)14-10(15)6-4-5-7-11(16)17/h3-7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyKTXRVAGXJMSVRC-UHFFFAOYSA-N
XLogP2.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.60
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-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid (CID 54952977) is 6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid is CCc1nc(NC(=O)CCCCC(=O)O)sc1C.
What is the InChIKey of 6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid?
The InChIKey is KTXRVAGXJMSVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-9-8(2)18-12(13-9)14-10(15)6-4-5-7-11(16)17/h3-7H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid?
6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 54952977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).