(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

C19H20N4O3S2 — CID 7559826

IUPAC(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)SC1=Nc1nnc(C)s1
InChIInChI=1S/C19H20N4O3S2/c1-5-9-23-17(24)16(28-19(23)20-18-22-21-12(3)27-18)11-13-7-8-14(26-6-2)15(10-13)25-4/h5,7-8,10-11H,1,6,9H2,2-4H3/b16-11+,20-19?
InChIKeyLKZLFDGDCRGVNK-ZRHYCJNMSA-N
MW416.53 g/mol
LogP4.04
Rot. Bonds7

About (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 7559826) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID7559826
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)SC1=Nc1nnc(C)s1
InChIInChI=1S/C19H20N4O3S2/c1-5-9-23-17(24)16(28-19(23)20-18-22-21-12(3)27-18)11-13-7-8-14(26-6-2)15(10-13)25-4/h5,7-8,10-11H,1,6,9H2,2-4H3/b16-11+,20-19?
InChIKeyLKZLFDGDCRGVNK-ZRHYCJNMSA-N
XLogP4.04
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842861
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845416
(2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845938
(5E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559769
(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18844915
(2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 18845963
(2E,5Z)-5-[(2,4-dichlorophenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845972
(2E,5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845777
(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18846040
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126245675
(5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559806
2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429613

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 7559826) is (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)SC1=Nc1nnc(C)s1.
What is the InChIKey of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is LKZLFDGDCRGVNK-ZRHYCJNMSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-5-9-23-17(24)16(28-19(23)20-18-22-21-12(3)27-18)11-13-7-8-14(26-6-2)15(10-13)25-4/h5,7-8,10-11H,1,6,9H2,2-4H3/b16-11+,20-19?.
What are the key properties of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 416.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 7559826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).