(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H11ClFNO3S2 — CID 1328819

IUPAC(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2c(F)cccc2Cl)SC(=S)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H11ClFNO3S2/c19-12-2-1-3-13(20)11(12)7-16-17(22)21(18(25)26-16)8-10-4-5-14-15(6-10)24-9-23-14/h1-7H,8-9H2/b16-7+
InChIKeySBUOCMAARYLZTK-FRKPEAEDSA-N
MW407.88 g/mol
LogP4.61
Rot. Bonds3

About (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1328819) has the molecular formula C18H11ClFNO3S2 and a molecular weight of 407.88 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1328819
Molecular FormulaC18H11ClFNO3S2
Molecular Weight407.88 g/mol
Exact Mass406.99
IUPAC Name(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2c(F)cccc2Cl)SC(=S)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H11ClFNO3S2/c19-12-2-1-3-13(20)11(12)7-16-17(22)21(18(25)26-16)8-10-4-5-14-15(6-10)24-9-23-14/h1-7H,8-9H2/b16-7+
InChIKeySBUOCMAARYLZTK-FRKPEAEDSA-N
XLogP4.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87969979
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1317934
3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922633
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18816834
3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3664698
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344342
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2286285
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27303675
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456
5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 5267025
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473466
6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2188132

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1328819) is (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(F)cccc2Cl)SC(=S)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SBUOCMAARYLZTK-FRKPEAEDSA-N. The full InChI is InChI=1S/C18H11ClFNO3S2/c19-12-2-1-3-13(20)11(12)7-16-17(22)21(18(25)26-16)8-10-4-5-14-15(6-10)24-9-23-14/h1-7H,8-9H2/b16-7+.
What are the key properties of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 407.88 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1328819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).