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

C17H10BrN3O2S — CID 4105355

IUPAC2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H10BrN3O2S/c18-11-7-5-10(6-8-11)14-9-24-17(19-14)20-21-15(22)12-3-1-2-4-13(12)16(21)23/h1-9H,(H,19,20)
InChIKeyNBJPOPPYJNCRSS-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.20
Rot. Bonds3

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

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione (PubChem CID 4105355) has the molecular formula C17H10BrN3O2S and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione
PubChem CID4105355
Molecular FormulaC17H10BrN3O2S
Molecular Weight400.26 g/mol
Exact Mass398.97
IUPAC Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H10BrN3O2S/c18-11-7-5-10(6-8-11)14-9-24-17(19-14)20-21-15(22)12-3-1-2-4-13(12)16(21)23/h1-9H,(H,19,20)
InChIKeyNBJPOPPYJNCRSS-UHFFFAOYSA-N
XLogP4.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione (CID 4105355) is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione?
The InChIKey is NBJPOPPYJNCRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O2S/c18-11-7-5-10(6-8-11)14-9-24-17(19-14)20-21-15(22)12-3-1-2-4-13(12)16(21)23/h1-9H,(H,19,20).
What are the key properties of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione?
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione has a molecular weight of 400.26 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 4105355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).