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

C17H16ClN5OS2 — CID 6390528

IUPAC(2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one
SMILESC=CCNN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N\c1nnc(CC)s1
InChIInChI=1S/C17H16ClN5OS2/c1-3-9-19-23-15(24)13(10-11-5-7-12(18)8-6-11)25-17(23)20-16-22-21-14(4-2)26-16/h3,5-8,10,19H,1,4,9H2,2H3/b13-10+,20-17-
InChIKeyHEGMCPPDDQNLRK-MMXKDLEISA-N
MW405.94 g/mol
LogP4.05
Rot. Bonds6

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

(2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one (PubChem CID 6390528) has the molecular formula C17H16ClN5OS2 and a molecular weight of 405.94 g/mol. Its IUPAC name is (2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one
PubChem CID6390528
Molecular FormulaC17H16ClN5OS2
Molecular Weight405.94 g/mol
Exact Mass405.05
IUPAC Name(2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one
SMILESC=CCNN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N\c1nnc(CC)s1
InChIInChI=1S/C17H16ClN5OS2/c1-3-9-19-23-15(24)13(10-11-5-7-12(18)8-6-11)25-17(23)20-16-22-21-14(4-2)26-16/h3,5-8,10,19H,1,4,9H2,2H3/b13-10+,20-17-
InChIKeyHEGMCPPDDQNLRK-MMXKDLEISA-N
XLogP4.05
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.94
LogP ≤ 54.05
H-Bond Donors ≤ 51
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

(5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559813
(5E)-5-[(4-chlorophenyl)methylidene]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559814
(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)-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
2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43863289
2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43863617
(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
(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
(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
5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 3690656
(5Z)-5-[(4-chlorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842288
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9486645

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one (CID 6390528) is (2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one is C=CCNN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N\c1nnc(CC)s1.
What is the InChIKey of (2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one?
The InChIKey is HEGMCPPDDQNLRK-MMXKDLEISA-N. The full InChI is InChI=1S/C17H16ClN5OS2/c1-3-9-19-23-15(24)13(10-11-5-7-12(18)8-6-11)25-17(23)20-16-22-21-14(4-2)26-16/h3,5-8,10,19H,1,4,9H2,2H3/b13-10+,20-17-.
What are the key properties of (2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one?
(2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one has a molecular weight of 405.94 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-[(4-chlorophenyl)methylidene]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-(prop-2-enylamino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6390528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).