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

C20H20N2O2S2 — CID 122713757

IUPAC(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2\SC(=S)N(c3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C20H20N2O2S2/c1-3-21(4-2)15-10-8-14(9-11-15)12-18-19(24)22(20(25)26-18)16-6-5-7-17(23)13-16/h5-13,23H,3-4H2,1-2H3/b18-12-
InChIKeyXLLHYLLJVRPZGP-PDGQHHTCSA-N
MW384.53 g/mol
LogP4.64
Rot. Bonds5

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

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713757) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713757
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2\SC(=S)N(c3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C20H20N2O2S2/c1-3-21(4-2)15-10-8-14(9-11-15)12-18-19(24)22(20(25)26-18)16-6-5-7-17(23)13-16/h5-13,23H,3-4H2,1-2H3/b18-12-
InChIKeyXLLHYLLJVRPZGP-PDGQHHTCSA-N
XLogP4.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.64
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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Related Compounds

5-[[4-(diethylamino)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2921015
5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110971
5-[[4-(diethylamino)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906289
3-[4-(diethylamino)phenyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3818873
3-[4-(diethylamino)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1414413
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1416350
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1225145
3-(3-bromophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849501
(5E)-3-(3-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2257975
(5Z)-3-(4-hydroxyphenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360537
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713757) is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/C=C2\SC(=S)N(c3cccc(O)c3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XLLHYLLJVRPZGP-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-3-21(4-2)15-10-8-14(9-11-15)12-18-19(24)22(20(25)26-18)16-6-5-7-17(23)13-16/h5-13,23H,3-4H2,1-2H3/b18-12-.
What are the key properties of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 384.53 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).