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

C9H7F3N2O3S — CID 94230811

IUPAC(E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)CC(F)(F)F)s1
InChIInChI=1S/C9H7F3N2O3S/c10-9(11,12)3-6(15)14-8-13-4-5(18-8)1-2-7(16)17/h1-2,4H,3H2,(H,16,17)(H,13,14,15)/b2-1+
InChIKeyYSUAUVKEHXQTBX-OWOJBTEDSA-N
MW280.23 g/mol
LogP2.13
Rot. Bonds4

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

(E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 94230811) has the molecular formula C9H7F3N2O3S and a molecular weight of 280.23 g/mol. Its IUPAC name is (E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID94230811
Molecular FormulaC9H7F3N2O3S
Molecular Weight280.23 g/mol
Exact Mass280.01
IUPAC Name(E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)CC(F)(F)F)s1
InChIInChI=1S/C9H7F3N2O3S/c10-9(11,12)3-6(15)14-8-13-4-5(18-8)1-2-7(16)17/h1-2,4H,3H2,(H,16,17)(H,13,14,15)/b2-1+
InChIKeyYSUAUVKEHXQTBX-OWOJBTEDSA-N
XLogP2.13
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.13
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 (E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 94230811) is (E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NC(=O)CC(F)(F)F)s1.
What is the InChIKey of (E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is YSUAUVKEHXQTBX-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H7F3N2O3S/c10-9(11,12)3-6(15)14-8-13-4-5(18-8)1-2-7(16)17/h1-2,4H,3H2,(H,16,17)(H,13,14,15)/b2-1+.
What are the key properties of (E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 280.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 94230811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).