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

C17H16N4O2S2 — CID 18845779

IUPAC(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)N(C)C2=O)cc1
InChIInChI=1S/C17H16N4O2S2/c1-4-9-23-13-7-5-12(6-8-13)10-14-15(22)21(3)17(25-14)18-16-20-19-11(2)24-16/h4-8,10H,1,9H2,2-3H3/b14-10-,18-17+
InChIKeyCWDXCRQSVPLINX-JZWVJNRQSA-N
MW372.48 g/mol
LogP3.65
Rot. Bonds5

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

(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18845779) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is (2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID18845779
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Name(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)N(C)C2=O)cc1
InChIInChI=1S/C17H16N4O2S2/c1-4-9-23-13-7-5-12(6-8-13)10-14-15(22)21(3)17(25-14)18-16-20-19-11(2)24-16/h4-8,10H,1,9H2,2-3H3/b14-10-,18-17+
InChIKeyCWDXCRQSVPLINX-JZWVJNRQSA-N
XLogP3.65
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18846082
4-[(Z)-[3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7730077
(2E,5Z)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845720
2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4035970
(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 18845799
(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)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844210
(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
2-[(E)-[(2E)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 43861776
2-[4-[(E)-[(2E)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862146
3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862163
(5E)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485177

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 18845779) is (2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)N(C)C2=O)cc1.
What is the InChIKey of (2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is CWDXCRQSVPLINX-JZWVJNRQSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c1-4-9-23-13-7-5-12(6-8-13)10-14-15(22)21(3)17(25-14)18-16-20-19-11(2)24-16/h4-8,10H,1,9H2,2-3H3/b14-10-,18-17+.
What are the key properties of (2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 372.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).