4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

C26H28N6OS2 — CID 142860656

IUPAC4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
SMILESCCNc1ccc(C#N)cc1.[H]/N=C1\S/C(=C2\SC3=C(CCCC3)N2C)C(=O)N1Cc1cccnc1
InChIInChI=1S/C17H18N4OS2.C9H10N2/c1-20-12-6-2-3-7-13(12)23-16(20)14-15(22)21(17(18)24-14)10-11-5-4-8-19-9-11;1-2-11-9-5-3-8(7-10)4-6-9/h4-5,8-9,18H,2-3,6-7,10H2,1H3;3-6,11H,2H2,1H3/b16-14-,18-17-;
InChIKeyCXOXVYXESSFMIM-NUYJRRLNSA-N
MW504.69 g/mol
LogP5.72
Rot. Bonds4

About 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 142860656) has the molecular formula C26H28N6OS2 and a molecular weight of 504.69 g/mol. Its IUPAC name is 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID142860656
Molecular FormulaC26H28N6OS2
Molecular Weight504.69 g/mol
Exact Mass504.18
IUPAC Name4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
SMILESCCNc1ccc(C#N)cc1.[H]/N=C1\S/C(=C2\SC3=C(CCCC3)N2C)C(=O)N1Cc1cccnc1
InChIInChI=1S/C17H18N4OS2.C9H10N2/c1-20-12-6-2-3-7-13(12)23-16(20)14-15(22)21(17(18)24-14)10-11-5-4-8-19-9-11;1-2-11-9-5-3-8(7-10)4-6-9/h4-5,8-9,18H,2-3,6-7,10H2,1H3;3-6,11H,2H2,1H3/b16-14-,18-17-;
InChIKeyCXOXVYXESSFMIM-NUYJRRLNSA-N
XLogP5.72
TPSA96.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one with MolForge

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Related Compounds

4-amino-3-(4-methylphenyl)-N-(3-pyridinylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 1300595
(5Z)-5-[[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 155549000
(2Z)-3-[(4-aminophenyl)methyl]-2-[(Z)-1-pyridin-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 127053171
N-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]acetamide
CID 155527152
2-[(5-cyano-6-oxo-4-pyridin-3-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-cyanophenyl)acetamide
CID 177653387
2-[2-[6-(3-Fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 166475112
(2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137291859
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 137291878
(E)-2-cyano-2-((E)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylene)thiazolidin-2-ylidene)-N-phenethylacetamide
CID 6357404
(E)-2-cyano-2-((E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylene)thiazolidin-2-ylidene)-N-phenethylacetamide
CID 6357773
(E)-N-benzyl-2-cyano-2-((E)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylene)thiazolidin-2-ylidene)acetamide
CID 6358096
(E)-N-benzyl-2-cyano-2-((E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylene)thiazolidin-2-ylidene)acetamide
CID 6358316

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (CID 142860656) is 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is CCNc1ccc(C#N)cc1.[H]/N=C1\S/C(=C2\SC3=C(CCCC3)N2C)C(=O)N1Cc1cccnc1.
What is the InChIKey of 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is CXOXVYXESSFMIM-NUYJRRLNSA-N. The full InChI is InChI=1S/C17H18N4OS2.C9H10N2/c1-20-12-6-2-3-7-13(12)23-16(20)14-15(22)21(17(18)24-14)10-11-5-4-8-19-9-11;1-2-11-9-5-3-8(7-10)4-6-9/h4-5,8-9,18H,2-3,6-7,10H2,1H3;3-6,11H,2H2,1H3/b16-14-,18-17-;.
What are the key properties of 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 504.69 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)benzonitrile;(5Z)-2-imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 142860656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).