5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione

C11H6BrN3O2S — CID 79400610

IUPAC5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3nc(Br)cs3)ccc21
InChIInChI=1S/C11H6BrN3O2S/c12-8-4-18-11(14-8)13-5-1-2-6-7(3-5)10(17)15-9(6)16/h1-4H,(H,13,14)(H,15,16,17)
InChIKeyLMEPSCPOSWKTHX-UHFFFAOYSA-N
MW324.16 g/mol
LogP2.53
Rot. Bonds2

About 5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione

5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione (PubChem CID 79400610) has the molecular formula C11H6BrN3O2S and a molecular weight of 324.16 g/mol. Its IUPAC name is 5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione
PubChem CID79400610
Molecular FormulaC11H6BrN3O2S
Molecular Weight324.16 g/mol
Exact Mass322.94
IUPAC Name5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3nc(Br)cs3)ccc21
InChIInChI=1S/C11H6BrN3O2S/c12-8-4-18-11(14-8)13-5-1-2-6-7(3-5)10(17)15-9(6)16/h1-4H,(H,13,14)(H,15,16,17)
InChIKeyLMEPSCPOSWKTHX-UHFFFAOYSA-N
XLogP2.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(6-bromonaphthalen-2-yl)-1,3-thiazol-2-amine
CID 81259901
4-bromo-N-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 79400359
4-bromo-N-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine
CID 79398809
3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 79398738
4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
CID 79398841
N-[3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-sulfonamide
CID 56582602
4-bromo-N-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 79400376
4-bromo-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
CID 79399128
5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 64629679
5-[(3-bromo-4-methyl-2-pyridinyl)amino]isoindole-1,3-dione
CID 106876452
5-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]isoindole-1,3-dione
CID 43670137
5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione
CID 43766297

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione?
The IUPAC name of 5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione (CID 79400610) is 5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione?
The canonical SMILES for 5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione is O=C1NC(=O)c2cc(Nc3nc(Br)cs3)ccc21.
What is the InChIKey of 5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione?
The InChIKey is LMEPSCPOSWKTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O2S/c12-8-4-18-11(14-8)13-5-1-2-6-7(3-5)10(17)15-9(6)16/h1-4H,(H,13,14)(H,15,16,17).
What are the key properties of 5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione?
5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione has a molecular weight of 324.16 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-1,3-thiazol-2-yl)amino]isoindole-1,3-dione is sourced from PubChem (CID 79400610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).