3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid

C11H11F3N2O3S — CID 79796159

IUPAC3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid
SMILESCc1nc(C=CC(=O)NC(C)(C(=O)O)C(F)(F)F)cs1
InChIInChI=1S/C11H11F3N2O3S/c1-6-15-7(5-20-6)3-4-8(17)16-10(2,9(18)19)11(12,13)14/h3-5H,1-2H3,(H,16,17)(H,18,19)
InChIKeyKXYVCBMBIAIHOS-UHFFFAOYSA-N
MW308.28 g/mol
LogP1.99
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid (PubChem CID 79796159) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid
PubChem CID79796159
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid
SMILESCc1nc(C=CC(=O)NC(C)(C(=O)O)C(F)(F)F)cs1
InChIInChI=1S/C11H11F3N2O3S/c1-6-15-7(5-20-6)3-4-8(17)16-10(2,9(18)19)11(12,13)14/h3-5H,1-2H3,(H,16,17)(H,18,19)
InChIKeyKXYVCBMBIAIHOS-UHFFFAOYSA-N
XLogP1.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.99
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

(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 25470231
tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 81003762
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 79791686
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
CID 79022664
(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115877565
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 76986589
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 77016475
(E)-N-(2-methoxyethoxy)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79673967

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid (CID 79796159) is 3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid is Cc1nc(C=CC(=O)NC(C)(C(=O)O)C(F)(F)F)cs1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid?
The InChIKey is KXYVCBMBIAIHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-6-15-7(5-20-6)3-4-8(17)16-10(2,9(18)19)11(12,13)14/h3-5H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid has a molecular weight of 308.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 79796159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).