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

C10H11F3N2O4S2 — CID 83047399

IUPAC(E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NS(=O)(=O)CCCC(F)(F)F)s1
InChIInChI=1S/C10H11F3N2O4S2/c11-10(12,13)4-1-5-21(18,19)15-9-14-6-7(20-9)2-3-8(16)17/h2-3,6H,1,4-5H2,(H,14,15)(H,16,17)/b3-2+
InChIKeyDSYNWRPXRVYALV-NSCUHMNNSA-N
MW344.34 g/mol
LogP2.33
Rot. Bonds7

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

(E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 83047399) has the molecular formula C10H11F3N2O4S2 and a molecular weight of 344.34 g/mol. Its IUPAC name is (E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID83047399
Molecular FormulaC10H11F3N2O4S2
Molecular Weight344.34 g/mol
Exact Mass344.01
IUPAC Name(E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NS(=O)(=O)CCCC(F)(F)F)s1
InChIInChI=1S/C10H11F3N2O4S2/c11-10(12,13)4-1-5-21(18,19)15-9-14-6-7(20-9)2-3-8(16)17/h2-3,6H,1,4-5H2,(H,14,15)(H,16,17)/b3-2+
InChIKeyDSYNWRPXRVYALV-NSCUHMNNSA-N
XLogP2.33
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 83047399) is (E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NS(=O)(=O)CCCC(F)(F)F)s1.
What is the InChIKey of (E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is DSYNWRPXRVYALV-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11F3N2O4S2/c11-10(12,13)4-1-5-21(18,19)15-9-14-6-7(20-9)2-3-8(16)17/h2-3,6H,1,4-5H2,(H,14,15)(H,16,17)/b3-2+.
What are the key properties of (E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 344.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 83047399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).