4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione

C17H9N3O4S — CID 1362803

IUPAC4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H9N3O4S/c21-15-11-7-4-8-13(20(23)24)14(11)16(22)19(15)17-18-12(9-25-17)10-5-2-1-3-6-10/h1-9H
InChIKeyMEEVTFUQWJDQOB-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.52
Rot. Bonds3

About 4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione

4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione (PubChem CID 1362803) has the molecular formula C17H9N3O4S and a molecular weight of 351.34 g/mol. Its IUPAC name is 4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione
PubChem CID1362803
Molecular FormulaC17H9N3O4S
Molecular Weight351.34 g/mol
Exact Mass351.03
IUPAC Name4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H9N3O4S/c21-15-11-7-4-8-13(20(23)24)14(11)16(22)19(15)17-18-12(9-25-17)10-5-2-1-3-6-10/h1-9H
InChIKeyMEEVTFUQWJDQOB-UHFFFAOYSA-N
XLogP3.52
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione (CID 1362803) is 4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione?
The InChIKey is MEEVTFUQWJDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3O4S/c21-15-11-7-4-8-13(20(23)24)14(11)16(22)19(15)17-18-12(9-25-17)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione?
4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione has a molecular weight of 351.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 1362803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).