5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione

C17H14FN3O4S — CID 46881486

IUPAC5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CN2Cc3ccccc3S2(=O)=O)(c2ccc(F)cc2)N1
InChIInChI=1S/C17H14FN3O4S/c18-13-7-5-12(6-8-13)17(15(22)19-16(23)20-17)10-21-9-11-3-1-2-4-14(11)26(21,24)25/h1-8H,9-10H2,(H2,19,20,22,23)
InChIKeyNCEBBHOMOAWRPQ-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.06
Rot. Bonds3

About 5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione

5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione (PubChem CID 46881486) has the molecular formula C17H14FN3O4S and a molecular weight of 375.38 g/mol. Its IUPAC name is 5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
PubChem CID46881486
Molecular FormulaC17H14FN3O4S
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CN2Cc3ccccc3S2(=O)=O)(c2ccc(F)cc2)N1
InChIInChI=1S/C17H14FN3O4S/c18-13-7-5-12(6-8-13)17(15(22)19-16(23)20-17)10-21-9-11-3-1-2-4-14(11)26(21,24)25/h1-8H,9-10H2,(H2,19,20,22,23)
InChIKeyNCEBBHOMOAWRPQ-UHFFFAOYSA-N
XLogP1.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The IUPAC name of 5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione (CID 46881486) is 5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione is O=C1NC(=O)C(CN2Cc3ccccc3S2(=O)=O)(c2ccc(F)cc2)N1.
What is the InChIKey of 5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The InChIKey is NCEBBHOMOAWRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S/c18-13-7-5-12(6-8-13)17(15(22)19-16(23)20-17)10-21-9-11-3-1-2-4-14(11)26(21,24)25/h1-8H,9-10H2,(H2,19,20,22,23).
What are the key properties of 5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione?
5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione has a molecular weight of 375.38 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxo-3H-1,2-benzothiazol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 46881486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).