(5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile

C31H35N5O3S2 — CID 142264296

IUPAC(5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1.[H]/N=C1\S/C(=C(\C)N(C)c2cc(OCCCO)ccc2S)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H25N3O3S2.C9H10N2/c1-15(24(2)18-13-17(9-10-19(18)29)28-12-6-11-26)20-21(27)25(22(23)30-20)14-16-7-4-3-5-8-16;1-2-11-9-5-3-8(7-10)4-6-9/h3-5,7-10,13,23,26,29H,6,11-12,14H2,1-2H3;3-6,11H,2H2,1H3/b20-15+,23-22-;
InChIKeyRGLJJYRRHBJVBJ-FLFCUXQFSA-N
MW589.79 g/mol
LogP6.10
Rot. Bonds10

About (5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile

(5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile (PubChem CID 142264296) has the molecular formula C31H35N5O3S2 and a molecular weight of 589.79 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile
PubChem CID142264296
Molecular FormulaC31H35N5O3S2
Molecular Weight589.79 g/mol
Exact Mass589.22
IUPAC Name(5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1.[H]/N=C1\S/C(=C(\C)N(C)c2cc(OCCCO)ccc2S)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H25N3O3S2.C9H10N2/c1-15(24(2)18-13-17(9-10-19(18)29)28-12-6-11-26)20-21(27)25(22(23)30-20)14-16-7-4-3-5-8-16;1-2-11-9-5-3-8(7-10)4-6-9/h3-5,7-10,13,23,26,29H,6,11-12,14H2,1-2H3;3-6,11H,2H2,1H3/b20-15+,23-22-;
InChIKeyRGLJJYRRHBJVBJ-FLFCUXQFSA-N
XLogP6.10
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.79
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate
CID 142264473
3-[[(5E)-3-benzyl-5-[1-(4-hydroxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 142264294
N-[3-[[(5E)-3-benzyl-5-[1-(5-methoxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide
CID 142860521
4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile
CID 142860461
(5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one
CID 88915662
N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
CID 88915890
(5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 142860531
(2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile
CID 142264282
3-[[(5E)-3-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 142860563
3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 88915750
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 73014415

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile?
The IUPAC name of (5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile (CID 142264296) is (5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile.
What is the SMILES notation for (5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile?
The canonical SMILES for (5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1.[H]/N=C1\S/C(=C(\C)N(C)c2cc(OCCCO)ccc2S)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile?
The InChIKey is RGLJJYRRHBJVBJ-FLFCUXQFSA-N. The full InChI is InChI=1S/C22H25N3O3S2.C9H10N2/c1-15(24(2)18-13-17(9-10-19(18)29)28-12-6-11-26)20-21(27)25(22(23)30-20)14-16-7-4-3-5-8-16;1-2-11-9-5-3-8(7-10)4-6-9/h3-5,7-10,13,23,26,29H,6,11-12,14H2,1-2H3;3-6,11H,2H2,1H3/b20-15+,23-22-;.
What are the key properties of (5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile?
(5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile has a molecular weight of 589.79 g/mol, XLogP of 6.10, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[1-[5-(3-hydroxypropoxy)-N-methyl-2-sulfanylanilino]ethylidene]-2-imino-1,3-thiazolidin-4-one;4-(ethylamino)benzonitrile is sourced from PubChem (CID 142264296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).