(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one

C17H11FN2O3S — CID 135603036

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2F)S/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11FN2O3S/c18-11-3-1-2-4-12(11)19-17-20-16(21)15(24-17)8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,19,20,21)/b15-8-
InChIKeyUGJLPRNQTDUPFO-NVNXTCNLSA-N
MW342.35 g/mol
LogP3.45
Rot. Bonds2

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135603036) has the molecular formula C17H11FN2O3S and a molecular weight of 342.35 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID135603036
Molecular FormulaC17H11FN2O3S
Molecular Weight342.35 g/mol
Exact Mass342.05
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2F)S/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11FN2O3S/c18-11-3-1-2-4-12(11)19-17-20-16(21)15(24-17)8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,19,20,21)/b15-8-
InChIKeyUGJLPRNQTDUPFO-NVNXTCNLSA-N
XLogP3.45
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.45
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

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063127
5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523433
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135529216
(5E)-2-(2-fluorophenyl)imino-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 135781836
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459321
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162315
5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135523277
5-[(3,4-dimethoxyphenyl)methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135486797
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135521714
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135466341
(NE)-N-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135602906
2-(2-fluorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486755

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 135603036) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccccc2F)S/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is UGJLPRNQTDUPFO-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H11FN2O3S/c18-11-3-1-2-4-12(11)19-17-20-16(21)15(24-17)8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,19,20,21)/b15-8-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 342.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135603036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).