S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate

C18H11F3N2O3S2 — CID 2821607

IUPACS-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
SMILESO=C(Sc1ccc(C(F)(F)F)cn1)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C18H11F3N2O3S2/c19-18(20,21)10-5-6-15(22-7-10)28-17(24)11-9-27-16(23-11)14-8-25-12-3-1-2-4-13(12)26-14/h1-7,9,14H,8H2
InChIKeyDVGMJOAYEFMRNC-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.00
Rot. Bonds3

About S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate

S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate (PubChem CID 2821607) has the molecular formula C18H11F3N2O3S2 and a molecular weight of 424.43 g/mol. Its IUPAC name is S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
PubChem CID2821607
Molecular FormulaC18H11F3N2O3S2
Molecular Weight424.43 g/mol
Exact Mass424.02
IUPAC NameS-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
SMILESO=C(Sc1ccc(C(F)(F)F)cn1)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C18H11F3N2O3S2/c19-18(20,21)10-5-6-15(22-7-10)28-17(24)11-9-27-16(23-11)14-8-25-12-3-1-2-4-13(12)26-14/h1-7,9,14H,8H2
InChIKeyDVGMJOAYEFMRNC-UHFFFAOYSA-N
XLogP5.00
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
The IUPAC name of S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate (CID 2821607) is S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
The canonical SMILES for S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate is O=C(Sc1ccc(C(F)(F)F)cn1)c1csc(C2COc3ccccc3O2)n1.
What is the InChIKey of S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
The InChIKey is DVGMJOAYEFMRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3S2/c19-18(20,21)10-5-6-15(22-7-10)28-17(24)11-9-27-16(23-11)14-8-25-12-3-1-2-4-13(12)26-14/h1-7,9,14H,8H2.
What are the key properties of S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate has a molecular weight of 424.43 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(trifluoromethyl)-2-pyridinyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate is sourced from PubChem (CID 2821607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).