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

C11H14N2O3S — CID 54971330

IUPAC3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCC(C)C(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C11H14N2O3S/c1-3-7(2)10(16)13-11-12-6-8(17-11)4-5-9(14)15/h4-7H,3H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyMUPDERORJLHROB-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.23
Rot. Bonds5

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

3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 54971330) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID54971330
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCC(C)C(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C11H14N2O3S/c1-3-7(2)10(16)13-11-12-6-8(17-11)4-5-9(14)15/h4-7H,3H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyMUPDERORJLHROB-UHFFFAOYSA-N
XLogP2.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 54971330) is 3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is CCC(C)C(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is MUPDERORJLHROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-3-7(2)10(16)13-11-12-6-8(17-11)4-5-9(14)15/h4-7H,3H2,1-2H3,(H,14,15)(H,12,13,16).
What are the key properties of 3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 54971330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).