(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H14N2OS2 — CID 44821302

IUPAC(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccncc2)SC(=S)N1CCc1ccccc1
InChIInChI=1S/C17H14N2OS2/c20-16-15(12-14-6-9-18-10-7-14)22-17(21)19(16)11-8-13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2/b15-12-
InChIKeyMORGTPJJVPIDDT-QINSGFPZSA-N
MW326.45 g/mol
LogP3.53
Rot. Bonds4

About (5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 44821302) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID44821302
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccncc2)SC(=S)N1CCc1ccccc1
InChIInChI=1S/C17H14N2OS2/c20-16-15(12-14-6-9-18-10-7-14)22-17(21)19(16)11-8-13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2/b15-12-
InChIKeyMORGTPJJVPIDDT-QINSGFPZSA-N
XLogP3.53
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.53
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

(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
4-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527906
4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 119054003
(5Z)-3-(2-phenylethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131921
3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910408
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
(5Z)-3-(2-phenylethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2186829
(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2021423
2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2261463
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6304550
(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141477

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 44821302) is (5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccncc2)SC(=S)N1CCc1ccccc1.
What is the InChIKey of (5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MORGTPJJVPIDDT-QINSGFPZSA-N. The full InChI is InChI=1S/C17H14N2OS2/c20-16-15(12-14-6-9-18-10-7-14)22-17(21)19(16)11-8-13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2/b15-12-.
What are the key properties of (5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 326.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 44821302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).