(5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H17FN2OS2 — CID 132797142

IUPAC(5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(NCN2C(=O)/C(=C\c3cccc(F)c3)SC2=S)c1C
InChIInChI=1S/C19H17FN2OS2/c1-12-5-3-8-16(13(12)2)21-11-22-18(23)17(25-19(22)24)10-14-6-4-7-15(20)9-14/h3-10,21H,11H2,1-2H3/b17-10+
InChIKeyOBZZJOMRKUAABI-LICLKQGHSA-N
MW372.49 g/mol
LogP4.71
Rot. Bonds4

About (5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 132797142) has the molecular formula C19H17FN2OS2 and a molecular weight of 372.49 g/mol. Its IUPAC name is (5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID132797142
Molecular FormulaC19H17FN2OS2
Molecular Weight372.49 g/mol
Exact Mass372.08
IUPAC Name(5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(NCN2C(=O)/C(=C\c3cccc(F)c3)SC2=S)c1C
InChIInChI=1S/C19H17FN2OS2/c1-12-5-3-8-16(13(12)2)21-11-22-18(23)17(25-19(22)24)10-14-6-4-7-15(20)9-14/h3-10,21H,11H2,1-2H3/b17-10+
InChIKeyOBZZJOMRKUAABI-LICLKQGHSA-N
XLogP4.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3610037
5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5373320
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5373294
5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 592348
(5Z)-5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5284909
ethyl 4-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182347
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16629010
4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide
CID 16630098
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)acetamide
CID 4110178
(5E)-5-benzylidene-3-[(3-bromoanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5285221
3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide
CID 87272295

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 132797142) is (5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(NCN2C(=O)/C(=C\c3cccc(F)c3)SC2=S)c1C.
What is the InChIKey of (5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OBZZJOMRKUAABI-LICLKQGHSA-N. The full InChI is InChI=1S/C19H17FN2OS2/c1-12-5-3-8-16(13(12)2)21-11-22-18(23)17(25-19(22)24)10-14-6-4-7-15(20)9-14/h3-10,21H,11H2,1-2H3/b17-10+.
What are the key properties of (5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 372.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 132797142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).