3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C10H9F3N2O3S — CID 77099540

IUPAC3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)CCC(F)(F)F)s1
InChIInChI=1S/C10H9F3N2O3S/c11-10(12,13)4-3-7(16)15-9-14-5-6(19-9)1-2-8(17)18/h1-2,5H,3-4H2,(H,17,18)(H,14,15,16)
InChIKeyRMFBRFWAMBLMQK-UHFFFAOYSA-N
MW294.25 g/mol
LogP2.52
Rot. Bonds5

About 3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 77099540) has the molecular formula C10H9F3N2O3S and a molecular weight of 294.25 g/mol. Its IUPAC name is 3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID77099540
Molecular FormulaC10H9F3N2O3S
Molecular Weight294.25 g/mol
Exact Mass294.03
IUPAC Name3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(NC(=O)CCC(F)(F)F)s1
InChIInChI=1S/C10H9F3N2O3S/c11-10(12,13)4-3-7(16)15-9-14-5-6(19-9)1-2-8(17)18/h1-2,5H,3-4H2,(H,17,18)(H,14,15,16)
InChIKeyRMFBRFWAMBLMQK-UHFFFAOYSA-N
XLogP2.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.52
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-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 77099540) is 3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(NC(=O)CCC(F)(F)F)s1.
What is the InChIKey of 3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is RMFBRFWAMBLMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3S/c11-10(12,13)4-3-7(16)15-9-14-5-6(19-9)1-2-8(17)18/h1-2,5H,3-4H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 294.25 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 77099540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).