2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide

C21H26BrN3O2S — CID 46863518

IUPAC2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide
SMILESBr.CCn1c(CN2C(=O)c3ccccc3C2=O)cs/c1=N\C1CCCCCC1
InChIInChI=1S/C21H25N3O2S.BrH/c1-2-23-16(14-27-21(23)22-15-9-5-3-4-6-10-15)13-24-19(25)17-11-7-8-12-18(17)20(24)26;/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3;1H/b22-21-;
InChIKeyFXBVKAWVNOWFPC-SVXKRPBISA-N
MW464.43 g/mol
LogP4.57
Rot. Bonds4

About 2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide

2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide (PubChem CID 46863518) has the molecular formula C21H26BrN3O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide.

Molecular Properties

Compound Name2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide
PubChem CID46863518
Molecular FormulaC21H26BrN3O2S
Molecular Weight464.43 g/mol
Exact Mass463.09
IUPAC Name2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide
SMILESBr.CCn1c(CN2C(=O)c3ccccc3C2=O)cs/c1=N\C1CCCCCC1
InChIInChI=1S/C21H25N3O2S.BrH/c1-2-23-16(14-27-21(23)22-15-9-5-3-4-6-10-15)13-24-19(25)17-11-7-8-12-18(17)20(24)26;/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3;1H/b22-21-;
InChIKeyFXBVKAWVNOWFPC-SVXKRPBISA-N
XLogP4.57
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide?
The IUPAC name of 2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide (CID 46863518) is 2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide.
What is the SMILES notation for 2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide?
The canonical SMILES for 2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide is Br.CCn1c(CN2C(=O)c3ccccc3C2=O)cs/c1=N\C1CCCCCC1.
What is the InChIKey of 2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide?
The InChIKey is FXBVKAWVNOWFPC-SVXKRPBISA-N. The full InChI is InChI=1S/C21H25N3O2S.BrH/c1-2-23-16(14-27-21(23)22-15-9-5-3-4-6-10-15)13-24-19(25)17-11-7-8-12-18(17)20(24)26;/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3;1H/b22-21-;.
What are the key properties of 2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide?
2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide has a molecular weight of 464.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide is sourced from PubChem (CID 46863518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).