(5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H11FN2OS2 — CID 90666748

IUPAC(5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2F)SC(=S)N1Cc1ccncc1
InChIInChI=1S/C16H11FN2OS2/c17-13-4-2-1-3-12(13)9-14-15(20)19(16(21)22-14)10-11-5-7-18-8-6-11/h1-9H,10H2/b14-9-
InChIKeyUSOPBHDACZEHBK-ZROIWOOFSA-N
MW330.41 g/mol
LogP3.62
Rot. Bonds3

About (5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 90666748) has the molecular formula C16H11FN2OS2 and a molecular weight of 330.41 g/mol. Its IUPAC name is (5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID90666748
Molecular FormulaC16H11FN2OS2
Molecular Weight330.41 g/mol
Exact Mass330.03
IUPAC Name(5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2F)SC(=S)N1Cc1ccncc1
InChIInChI=1S/C16H11FN2OS2/c17-13-4-2-1-3-12(13)9-14-15(20)19(16(21)22-14)10-11-5-7-18-8-6-11/h1-9H,10H2/b14-9-
InChIKeyUSOPBHDACZEHBK-ZROIWOOFSA-N
XLogP3.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
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-[(2-fluorophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331931
(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2289790
(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244231
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848
(5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6314764
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528276
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468293
(5Z)-3-[(2R)-2-ethylhexyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132118
(5Z)-5-[(2-fluorophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40700835

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 90666748) is (5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2F)SC(=S)N1Cc1ccncc1.
What is the InChIKey of (5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is USOPBHDACZEHBK-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H11FN2OS2/c17-13-4-2-1-3-12(13)9-14-15(20)19(16(21)22-14)10-11-5-7-18-8-6-11/h1-9H,10H2/b14-9-.
What are the key properties of (5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 330.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 90666748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).