2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione

C21H19N5O3S — CID 168628046

IUPAC2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione
SMILESNc1csc(NN=Cc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C21H19N5O3S/c22-18-13-30-21(24-18)25-23-12-14-6-8-15(9-7-14)29-11-3-10-26-19(27)16-4-1-2-5-17(16)20(26)28/h1-2,4-9,12-13H,3,10-11,22H2,(H,24,25)
InChIKeyZVWBOMNYUHAXGN-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.24
Rot. Bonds8

About 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione

2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 168628046) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione
PubChem CID168628046
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione
SMILESNc1csc(NN=Cc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C21H19N5O3S/c22-18-13-30-21(24-18)25-23-12-14-6-8-15(9-7-14)29-11-3-10-26-19(27)16-4-1-2-5-17(16)20(26)28/h1-2,4-9,12-13H,3,10-11,22H2,(H,24,25)
InChIKeyZVWBOMNYUHAXGN-UHFFFAOYSA-N
XLogP3.24
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625091
2-N-[(4-decoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625760
2-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625936
2-N-[[4-(4-morpholin-4-ylbutoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627162
6-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]hexanenitrile
CID 168627446
2-N-[[3-(3-morpholin-4-ylpropoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627165
2-N-[(4-butan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625847
N-[[4-(3-fluoropropoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577436
2-N-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626092
N-[(Z)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42336780
methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-2-phenylacetate
CID 168628086
ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531126

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione (CID 168628046) is 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione is Nc1csc(NN=Cc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)n1.
What is the InChIKey of 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is ZVWBOMNYUHAXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c22-18-13-30-21(24-18)25-23-12-14-6-8-15(9-7-14)29-11-3-10-26-19(27)16-4-1-2-5-17(16)20(26)28/h1-2,4-9,12-13H,3,10-11,22H2,(H,24,25).
What are the key properties of 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 421.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 168628046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).