[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate

C18H12N2O5S2 — CID 56587615

IUPAC[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate
SMILESCc1csc(-c2ccc(OS(=O)(=O)c3ccc4c(c3)C(=O)NC4=O)cc2)n1
InChIInChI=1S/C18H12N2O5S2/c1-10-9-26-18(19-10)11-2-4-12(5-3-11)25-27(23,24)13-6-7-14-15(8-13)17(22)20-16(14)21/h2-9H,1H3,(H,20,21,22)
InChIKeyQJNGEPVFMDBMIF-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.77
Rot. Bonds4

About [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate

[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate (PubChem CID 56587615) has the molecular formula C18H12N2O5S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate.

Molecular Properties

Compound Name[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate
PubChem CID56587615
Molecular FormulaC18H12N2O5S2
Molecular Weight400.44 g/mol
Exact Mass400.02
IUPAC Name[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate
SMILESCc1csc(-c2ccc(OS(=O)(=O)c3ccc4c(c3)C(=O)NC4=O)cc2)n1
InChIInChI=1S/C18H12N2O5S2/c1-10-9-26-18(19-10)11-2-4-12(5-3-11)25-27(23,24)13-6-7-14-15(8-13)17(22)20-16(14)21/h2-9H,1H3,(H,20,21,22)
InChIKeyQJNGEPVFMDBMIF-UHFFFAOYSA-N
XLogP2.77
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
The IUPAC name of [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate (CID 56587615) is [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate.
What is the SMILES notation for [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
The canonical SMILES for [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate is Cc1csc(-c2ccc(OS(=O)(=O)c3ccc4c(c3)C(=O)NC4=O)cc2)n1.
What is the InChIKey of [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
The InChIKey is QJNGEPVFMDBMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5S2/c1-10-9-26-18(19-10)11-2-4-12(5-3-11)25-27(23,24)13-6-7-14-15(8-13)17(22)20-16(14)21/h2-9H,1H3,(H,20,21,22).
What are the key properties of [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate has a molecular weight of 400.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate is sourced from PubChem (CID 56587615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).