5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione

C23H25N3O5S — CID 42982883

IUPAC5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione
SMILESCC(C)(C)c1ccc(C2(C)NC(=O)N(CCN3C(=O)c4ccccc4S3(=O)=O)C2=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-22(2,3)15-9-11-16(12-10-15)23(4)20(28)25(21(29)24-23)13-14-26-19(27)17-7-5-6-8-18(17)32(26,30)31/h5-12H,13-14H2,1-4H3,(H,24,29)
InChIKeyGNMGPZDUTSJWPS-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.60
Rot. Bonds4

About 5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione

5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione (PubChem CID 42982883) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione
PubChem CID42982883
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione
SMILESCC(C)(C)c1ccc(C2(C)NC(=O)N(CCN3C(=O)c4ccccc4S3(=O)=O)C2=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-22(2,3)15-9-11-16(12-10-15)23(4)20(28)25(21(29)24-23)13-14-26-19(27)17-7-5-6-8-18(17)32(26,30)31/h5-12H,13-14H2,1-4H3,(H,24,29)
InChIKeyGNMGPZDUTSJWPS-UHFFFAOYSA-N
XLogP2.60
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione (CID 42982883) is 5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione is CC(C)(C)c1ccc(C2(C)NC(=O)N(CCN3C(=O)c4ccccc4S3(=O)=O)C2=O)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione?
The InChIKey is GNMGPZDUTSJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-22(2,3)15-9-11-16(12-10-15)23(4)20(28)25(21(29)24-23)13-14-26-19(27)17-7-5-6-8-18(17)32(26,30)31/h5-12H,13-14H2,1-4H3,(H,24,29).
What are the key properties of 5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione?
5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione has a molecular weight of 455.54 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-5-methyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 42982883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).