5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

C18H11F3N2O3S — CID 135523433

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2C(F)(F)F)SC1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H11F3N2O3S/c19-18(20,21)11-3-1-2-4-12(11)22-17-23-16(24)15(27-17)8-10-5-6-13-14(7-10)26-9-25-13/h1-8H,9H2,(H,22,23,24)
InChIKeyWERXTZJFCWRRHH-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.33
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 135523433) has the molecular formula C18H11F3N2O3S and a molecular weight of 392.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID135523433
Molecular FormulaC18H11F3N2O3S
Molecular Weight392.36 g/mol
Exact Mass392.04
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2C(F)(F)F)SC1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H11F3N2O3S/c19-18(20,21)11-3-1-2-4-12(11)22-17-23-16(24)15(27-17)8-10-5-6-13-14(7-10)26-9-25-13/h1-8H,9H2,(H,22,23,24)
InChIKeyWERXTZJFCWRRHH-UHFFFAOYSA-N
XLogP4.33
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135603036
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063127
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135529216
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135466341
5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135486728
(5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135745011
(5E)-5-[(2-fluorophenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 136772715
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135447077
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162315
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135521714
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459321
(NE)-N-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135602906

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 135523433) is 5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccccc2C(F)(F)F)SC1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is WERXTZJFCWRRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3S/c19-18(20,21)11-3-1-2-4-12(11)22-17-23-16(24)15(27-17)8-10-5-6-13-14(7-10)26-9-25-13/h1-8H,9H2,(H,22,23,24).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 392.36 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135523433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).