(Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid

C15H12F3NO4S — CID 155059500

IUPAC(Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid
SMILESCO/C=C(\Oc1cc(-c2nc(C(F)(F)F)cs2)ccc1C)C(=O)O
InChIInChI=1S/C15H12F3NO4S/c1-8-3-4-9(13-19-12(7-24-13)15(16,17)18)5-10(8)23-11(6-22-2)14(20)21/h3-7H,1-2H3,(H,20,21)/b11-6-
InChIKeyAHISTOKUGGBTFT-WDZFZDKYSA-N
MW359.33 g/mol
LogP4.09
Rot. Bonds5

About (Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid

(Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid (PubChem CID 155059500) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is (Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid
PubChem CID155059500
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name(Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid
SMILESCO/C=C(\Oc1cc(-c2nc(C(F)(F)F)cs2)ccc1C)C(=O)O
InChIInChI=1S/C15H12F3NO4S/c1-8-3-4-9(13-19-12(7-24-13)15(16,17)18)5-10(8)23-11(6-22-2)14(20)21/h3-7H,1-2H3,(H,20,21)/b11-6-
InChIKeyAHISTOKUGGBTFT-WDZFZDKYSA-N
XLogP4.09
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid?
The IUPAC name of (Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid (CID 155059500) is (Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid?
The canonical SMILES for (Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid is CO/C=C(\Oc1cc(-c2nc(C(F)(F)F)cs2)ccc1C)C(=O)O.
What is the InChIKey of (Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid?
The InChIKey is AHISTOKUGGBTFT-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-8-3-4-9(13-19-12(7-24-13)15(16,17)18)5-10(8)23-11(6-22-2)14(20)21/h3-7H,1-2H3,(H,20,21)/b11-6-.
What are the key properties of (Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid?
(Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid has a molecular weight of 359.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxy-2-[2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]prop-2-enoic acid is sourced from PubChem (CID 155059500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).