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

C20H18N2O3S2 — CID 126345791

IUPAC(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(OCc3ccncc3)c(OC)c2)SC1=S
InChIInChI=1S/C20H18N2O3S2/c1-3-10-22-19(23)18(27-20(22)26)12-15-4-5-16(17(11-15)24-2)25-13-14-6-8-21-9-7-14/h3-9,11-12H,1,10,13H2,2H3/b18-12-
InChIKeyKDUFAFSLSGAAFD-PDGQHHTCSA-N
MW398.51 g/mol
LogP4.06
Rot. Bonds7

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

(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345791) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126345791
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(OCc3ccncc3)c(OC)c2)SC1=S
InChIInChI=1S/C20H18N2O3S2/c1-3-10-22-19(23)18(27-20(22)26)12-15-4-5-16(17(11-15)24-2)25-13-14-6-8-21-9-7-14/h3-9,11-12H,1,10,13H2,2H3/b18-12-
InChIKeyKDUFAFSLSGAAFD-PDGQHHTCSA-N
XLogP4.06
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde
CID 2871917
(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6510691
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126206540
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2853215
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2274033
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44806929
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2854390
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126082051
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243877
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369703
3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910621
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203822

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345791) is (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(OCc3ccncc3)c(OC)c2)SC1=S.
What is the InChIKey of (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KDUFAFSLSGAAFD-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-3-10-22-19(23)18(27-20(22)26)12-15-4-5-16(17(11-15)24-2)25-13-14-6-8-21-9-7-14/h3-9,11-12H,1,10,13H2,2H3/b18-12-.
What are the key properties of (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 398.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).