(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid

C14H10F3NO2S — CID 110447102

IUPAC(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1sc(C)nc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C14H10F3NO2S/c1-6(5-10(19)20)14-13(18-7(2)21-14)8-3-4-9(15)12(17)11(8)16/h3-5H,1-2H3,(H,19,20)/b6-5+
InChIKeyNEHOOBIUTRUNHX-AATRIKPKSA-N
MW313.30 g/mol
LogP4.02
Rot. Bonds3

About (E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid

(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid (PubChem CID 110447102) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is (E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid
PubChem CID110447102
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1sc(C)nc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C14H10F3NO2S/c1-6(5-10(19)20)14-13(18-7(2)21-14)8-3-4-9(15)12(17)11(8)16/h3-5H,1-2H3,(H,19,20)/b6-5+
InChIKeyNEHOOBIUTRUNHX-AATRIKPKSA-N
XLogP4.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid (CID 110447102) is (E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1sc(C)nc1-c1ccc(F)c(F)c1F.
What is the InChIKey of (E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid?
The InChIKey is NEHOOBIUTRUNHX-AATRIKPKSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c1-6(5-10(19)20)14-13(18-7(2)21-14)8-3-4-9(15)12(17)11(8)16/h3-5H,1-2H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid?
(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid has a molecular weight of 313.30 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 110447102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).