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

C11H14N2O3S — CID 54971181

IUPAC3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)CC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C11H14N2O3S/c1-7(2)5-9(14)13-11-12-6-8(17-11)3-4-10(15)16/h3-4,6-7H,5H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyNKVGLDCNQRLHNE-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.23
Rot. Bonds5

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

3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 54971181) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID54971181
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)CC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C11H14N2O3S/c1-7(2)5-9(14)13-11-12-6-8(17-11)3-4-10(15)16/h3-4,6-7H,5H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyNKVGLDCNQRLHNE-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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Related Compounds

3-[2-(3,3,3-Trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971329
3-[2-(4,4,4-Trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 77099540
3-[2-(Diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid
CID 79726566
(E)-3-[2-[(4,4-difluorocyclohexanecarbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 81932164
(E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 94230811
(E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 103211921
(E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 103211922
(E)-3-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 116013575
ethyl (E)-3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate
CID 9816184
(E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
CID 43529588
Ethyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate
CID 54341693
(E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid
CID 55255491

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 54971181) is 3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is CC(C)CC(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is NKVGLDCNQRLHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7(2)5-9(14)13-11-12-6-8(17-11)3-4-10(15)16/h3-4,6-7H,5H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-[2-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(3-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-(3-methylbutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 54971181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).