N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

C21H24N6O2S — CID 137291878

IUPACN-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCN(C)c1ccc(CCNC(=O)CC2S/C(=N/N=C/c3cccnc3)NC2=O)cc1
InChIInChI=1S/C21H24N6O2S/c1-27(2)17-7-5-15(6-8-17)9-11-23-19(28)12-18-20(29)25-21(30-18)26-24-14-16-4-3-10-22-13-16/h3-8,10,13-14,18H,9,11-12H2,1-2H3,(H,23,28)(H,25,26,29)/b24-14+
InChIKeyACNKBSSYEUEQQF-ZVHZXABRSA-N
MW424.53 g/mol
LogP1.82
Rot. Bonds8

About N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 137291878) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
PubChem CID137291878
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC NameN-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCN(C)c1ccc(CCNC(=O)CC2S/C(=N/N=C/c3cccnc3)NC2=O)cc1
InChIInChI=1S/C21H24N6O2S/c1-27(2)17-7-5-15(6-8-17)9-11-23-19(28)12-18-20(29)25-21(30-18)26-24-14-16-4-3-10-22-13-16/h3-8,10,13-14,18H,9,11-12H2,1-2H3,(H,23,28)(H,25,26,29)/b24-14+
InChIKeyACNKBSSYEUEQQF-ZVHZXABRSA-N
XLogP1.82
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 172975338
2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135500857
2-[(2Z,5S)-4-oxo-2-[(Z)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136896522
N-(4-fluorophenyl)-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135640981
2-[(2Z,5R)-2-[(Z)-(4-cyanophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide
CID 135906839
(2E)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-phenacyl-1,3-thiazolidin-4-one
CID 135907437
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 174087995
(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-(2-oxo-2-thiophen-2-ylethyl)-1,3-thiazolidin-4-one
CID 135757259
(2E)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 135706901
(2E,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135780040
(2E,5S)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135763924
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (CID 137291878) is N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is CN(C)c1ccc(CCNC(=O)CC2S/C(=N/N=C/c3cccnc3)NC2=O)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is ACNKBSSYEUEQQF-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-27(2)17-7-5-15(6-8-17)9-11-23-19(28)12-18-20(29)25-21(30-18)26-24-14-16-4-3-10-22-13-16/h3-8,10,13-14,18H,9,11-12H2,1-2H3,(H,23,28)(H,25,26,29)/b24-14+.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 424.53 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 137291878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).