(2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile

C31H33N5O2S2 — CID 142264282

IUPAC(2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1.[H]/N=C1/CN(Cc2ccccc2)C(=O)/C(=C\N(C)/C(=C\S)c2ccccc2OC)S1
InChIInChI=1S/C22H23N3O2S2.C9H10N2/c1-24(18(15-28)17-10-6-7-11-19(17)27-2)13-20-22(26)25(14-21(23)29-20)12-16-8-4-3-5-9-16;1-2-11-9-5-3-8(7-10)4-6-9/h3-11,13,15,23,28H,12,14H2,1-2H3;3-6,11H,2H2,1H3/b18-15-,20-13+,23-21-;
InChIKeyCQRREBCTTVHZIX-RLBMYGOGSA-N
MW571.77 g/mol
LogP6.44
Rot. Bonds8

About (2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile

(2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile (PubChem CID 142264282) has the molecular formula C31H33N5O2S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is (2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile.

Molecular Properties

Compound Name(2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile
PubChem CID142264282
Molecular FormulaC31H33N5O2S2
Molecular Weight571.77 g/mol
Exact Mass571.21
IUPAC Name(2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1.[H]/N=C1/CN(Cc2ccccc2)C(=O)/C(=C\N(C)/C(=C\S)c2ccccc2OC)S1
InChIInChI=1S/C22H23N3O2S2.C9H10N2/c1-24(18(15-28)17-10-6-7-11-19(17)27-2)13-20-22(26)25(14-21(23)29-20)12-16-8-4-3-5-9-16;1-2-11-9-5-3-8(7-10)4-6-9/h3-11,13,15,23,28H,12,14H2,1-2H3;3-6,11H,2H2,1H3/b18-15-,20-13+,23-21-;
InChIKeyCQRREBCTTVHZIX-RLBMYGOGSA-N
XLogP6.44
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 142264332
(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
4-[[2-(2-methoxyphenyl)-2-oxoethyl]amino]benzonitrile
CID 94277782
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
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
(5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate
CID 142264473
methyl 2-[(4-cyanoanilino)methyl]benzoate
CID 43763733
4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109029510
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
4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 31111720
N-benzyl-5-[(4-cyanophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42660178
4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile
CID 18541019

Frequently Asked Questions

What is the IUPAC name of (2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile?
The IUPAC name of (2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile (CID 142264282) is (2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile.
What is the SMILES notation for (2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile?
The canonical SMILES for (2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1.[H]/N=C1/CN(Cc2ccccc2)C(=O)/C(=C\N(C)/C(=C\S)c2ccccc2OC)S1.
What is the InChIKey of (2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile?
The InChIKey is CQRREBCTTVHZIX-RLBMYGOGSA-N. The full InChI is InChI=1S/C22H23N3O2S2.C9H10N2/c1-24(18(15-28)17-10-6-7-11-19(17)27-2)13-20-22(26)25(14-21(23)29-20)12-16-8-4-3-5-9-16;1-2-11-9-5-3-8(7-10)4-6-9/h3-11,13,15,23,28H,12,14H2,1-2H3;3-6,11H,2H2,1H3/b18-15-,20-13+,23-21-;.
What are the key properties of (2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile?
(2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile has a molecular weight of 571.77 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile is sourced from PubChem (CID 142264282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).