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

C18H14FIN2OS2 — CID 3610037

IUPAC5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(I)ccc1NCN1C(=O)C(=Cc2cccc(F)c2)SC1=S
InChIInChI=1S/C18H14FIN2OS2/c1-11-7-14(20)5-6-15(11)21-10-22-17(23)16(25-18(22)24)9-12-3-2-4-13(19)8-12/h2-9,21H,10H2,1H3
InChIKeyXGKHMTNGEGRACQ-UHFFFAOYSA-N
MW484.36 g/mol
LogP5.01
Rot. Bonds4

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

5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3610037) has the molecular formula C18H14FIN2OS2 and a molecular weight of 484.36 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3610037
Molecular FormulaC18H14FIN2OS2
Molecular Weight484.36 g/mol
Exact Mass483.96
IUPAC Name5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(I)ccc1NCN1C(=O)C(=Cc2cccc(F)c2)SC1=S
InChIInChI=1S/C18H14FIN2OS2/c1-11-7-14(20)5-6-15(11)21-10-22-17(23)16(25-18(22)24)9-12-3-2-4-13(19)8-12/h2-9,21H,10H2,1H3
InChIKeyXGKHMTNGEGRACQ-UHFFFAOYSA-N
XLogP5.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132797142
5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74373687
(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
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5373320
(5E)-5-benzylidene-3-[(3-bromoanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5285221
(5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2047385
5-[(3-fluorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419748
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
ethyl 2-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285211

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3610037) is 5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(I)ccc1NCN1C(=O)C(=Cc2cccc(F)c2)SC1=S.
What is the InChIKey of 5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XGKHMTNGEGRACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FIN2OS2/c1-11-7-14(20)5-6-15(11)21-10-22-17(23)16(25-18(22)24)9-12-3-2-4-13(19)8-12/h2-9,21H,10H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.36 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3610037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).