3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C12H16N2O3S — CID 54971179

IUPAC3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCCCC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C12H16N2O3S/c1-2-3-4-5-10(15)14-12-13-8-9(18-12)6-7-11(16)17/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyFDAAWDNZXOCAEY-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.76
Rot. Bonds7

About 3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 54971179) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID54971179
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCCCC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C12H16N2O3S/c1-2-3-4-5-10(15)14-12-13-8-9(18-12)6-7-11(16)17/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyFDAAWDNZXOCAEY-UHFFFAOYSA-N
XLogP2.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 54971179) is 3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is CCCCCC(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is FDAAWDNZXOCAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-3-4-5-10(15)14-12-13-8-9(18-12)6-7-11(16)17/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 268.34 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hexanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 54971179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).