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

C16H11NO4S2 — CID 2263390

IUPAC(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIInChI=1S/C16H11NO4S2/c18-11-4-2-10(3-5-11)17-15(21)14(23-16(17)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-20H/b14-8-
InChIKeyYZVUEWHNJVXMMY-ZSOIEALJSA-N
MW345.40 g/mol
LogP3.21
Rot. Bonds2

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

(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2263390) has the molecular formula C16H11NO4S2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2263390
Molecular FormulaC16H11NO4S2
Molecular Weight345.40 g/mol
Exact Mass345.01
IUPAC Name(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIInChI=1S/C16H11NO4S2/c18-11-4-2-10(3-5-11)17-15(21)14(23-16(17)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-20H/b14-8-
InChIKeyYZVUEWHNJVXMMY-ZSOIEALJSA-N
XLogP3.21
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2263390) is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1.
What is the InChIKey of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YZVUEWHNJVXMMY-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H11NO4S2/c18-11-4-2-10(3-5-11)17-15(21)14(23-16(17)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-20H/b14-8-.
What are the key properties of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 345.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2263390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).