(5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20N2O2S2 — CID 43071378

IUPAC(5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2cc(C)c(OCc3ccccn3)c(C)c2)SC1=S
InChIInChI=1S/C21H20N2O2S2/c1-4-9-23-20(24)18(27-21(23)26)12-16-10-14(2)19(15(3)11-16)25-13-17-7-5-6-8-22-17/h4-8,10-12H,1,9,13H2,2-3H3/b18-12-
InChIKeyPWODXGKWAIZFSI-PDGQHHTCSA-N
MW396.54 g/mol
LogP4.66
Rot. Bonds6

About (5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 43071378) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID43071378
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name(5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2cc(C)c(OCc3ccccn3)c(C)c2)SC1=S
InChIInChI=1S/C21H20N2O2S2/c1-4-9-23-20(24)18(27-21(23)26)12-16-10-14(2)19(15(3)11-16)25-13-17-7-5-6-8-22-17/h4-8,10-12H,1,9,13H2,2-3H3/b18-12-
InChIKeyPWODXGKWAIZFSI-PDGQHHTCSA-N
XLogP4.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354041
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871053
(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2189963
5-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4046016
(5Z)-5-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234867
5-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906930
(5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23630442
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891170
(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870860
5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2913987
(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345791

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 43071378) is (5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2cc(C)c(OCc3ccccn3)c(C)c2)SC1=S.
What is the InChIKey of (5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PWODXGKWAIZFSI-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-4-9-23-20(24)18(27-21(23)26)12-16-10-14(2)19(15(3)11-16)25-13-17-7-5-6-8-22-17/h4-8,10-12H,1,9,13H2,2-3H3/b18-12-.
What are the key properties of (5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 396.54 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 43071378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).