(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H16N2O2S2 — CID 1417792

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C18H16N2O2S2/c1-19(2)13-5-3-12(4-6-13)11-16-17(22)20(18(23)24-16)14-7-9-15(21)10-8-14/h3-11,21H,1-2H3/b16-11-
InChIKeyDBROGSOZCBHQTN-WJDWOHSUSA-N
MW356.47 g/mol
LogP3.86
Rot. Bonds3

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1417792) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1417792
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C18H16N2O2S2/c1-19(2)13-5-3-12(4-6-13)11-16-17(22)20(18(23)24-16)14-7-9-15(21)10-8-14/h3-11,21H,1-2H3/b16-11-
InChIKeyDBROGSOZCBHQTN-WJDWOHSUSA-N
XLogP3.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1417792) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DBROGSOZCBHQTN-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-19(2)13-5-3-12(4-6-13)11-16-17(22)20(18(23)24-16)14-7-9-15(21)10-8-14/h3-11,21H,1-2H3/b16-11-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 356.47 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1417792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).