5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione

C17H17F3N4O2S — CID 2962117

IUPAC5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione
SMILESO=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1C1CCCCC1
InChIInChI=1S/C17H17F3N4O2S/c18-17(19,20)16(22-14-21-11-8-4-5-9-12(11)27-14)13(25)24(15(26)23-16)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,21,22)(H,23,26)
InChIKeyWHZAVWFYHFQBTH-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.85
Rot. Bonds3

About 5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione

5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione (PubChem CID 2962117) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione
PubChem CID2962117
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione
SMILESO=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1C1CCCCC1
InChIInChI=1S/C17H17F3N4O2S/c18-17(19,20)16(22-14-21-11-8-4-5-9-12(11)27-14)13(25)24(15(26)23-16)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,21,22)(H,23,26)
InChIKeyWHZAVWFYHFQBTH-UHFFFAOYSA-N
XLogP3.85
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
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-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione (CID 2962117) is 5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione is O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1C1CCCCC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione?
The InChIKey is WHZAVWFYHFQBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c18-17(19,20)16(22-14-21-11-8-4-5-9-12(11)27-14)13(25)24(15(26)23-16)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,21,22)(H,23,26).
What are the key properties of 5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione?
5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione has a molecular weight of 398.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 2962117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).