8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane

C23H23BrN4O3S — CID 142619642

IUPAC8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane
SMILESCC.O=C(c1nc2ccc(Br)cc2s1)N1CCC2(CC1)NC(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C21H17BrN4O3S.C2H6/c22-13-6-7-15-16(12-13)30-17(23-15)18(27)25-10-8-21(9-11-25)19(28)26(20(29)24-21)14-4-2-1-3-5-14;1-2/h1-7,12H,8-11H2,(H,24,29);1-2H3
InChIKeyUZBXGPPXVGLEFS-UHFFFAOYSA-N
MW515.43 g/mol
LogP4.82
Rot. Bonds2

About 8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane

8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane (PubChem CID 142619642) has the molecular formula C23H23BrN4O3S and a molecular weight of 515.43 g/mol. Its IUPAC name is 8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane.

Molecular Properties

Compound Name8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane
PubChem CID142619642
Molecular FormulaC23H23BrN4O3S
Molecular Weight515.43 g/mol
Exact Mass514.07
IUPAC Name8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane
SMILESCC.O=C(c1nc2ccc(Br)cc2s1)N1CCC2(CC1)NC(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C21H17BrN4O3S.C2H6/c22-13-6-7-15-16(12-13)30-17(23-15)18(27)25-10-8-21(9-11-25)19(28)26(20(29)24-21)14-4-2-1-3-5-14;1-2/h1-7,12H,8-11H2,(H,24,29);1-2H3
InChIKeyUZBXGPPXVGLEFS-UHFFFAOYSA-N
XLogP4.82
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 54.82
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 8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane?
The IUPAC name of 8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane (CID 142619642) is 8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane.
What is the SMILES notation for 8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane?
The canonical SMILES for 8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane is CC.O=C(c1nc2ccc(Br)cc2s1)N1CCC2(CC1)NC(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane?
The InChIKey is UZBXGPPXVGLEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3S.C2H6/c22-13-6-7-15-16(12-13)30-17(23-15)18(27)25-10-8-21(9-11-25)19(28)26(20(29)24-21)14-4-2-1-3-5-14;1-2/h1-7,12H,8-11H2,(H,24,29);1-2H3.
What are the key properties of 8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane?
8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane has a molecular weight of 515.43 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-bromo-1,3-benzothiazole-2-carbonyl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane is sourced from PubChem (CID 142619642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).