1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one

C28H19N3O2S — CID 10874220

IUPAC1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one
SMILESO=C(c1ccccc1)N1C(=O)C2(Nc3ccccc3S2)C(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C28H19N3O2S/c32-26(20-13-5-2-6-14-20)31-23-17-9-7-15-21(23)29-25(19-11-3-1-4-12-19)28(27(31)33)30-22-16-8-10-18-24(22)34-28/h1-18,30H
InChIKeySMLLBABBFWATIA-UHFFFAOYSA-N
MW461.55 g/mol
LogP5.91
Rot. Bonds2

About 1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one

1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one (PubChem CID 10874220) has the molecular formula C28H19N3O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one.

Molecular Properties

Compound Name1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one
PubChem CID10874220
Molecular FormulaC28H19N3O2S
Molecular Weight461.55 g/mol
Exact Mass461.12
IUPAC Name1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one
SMILESO=C(c1ccccc1)N1C(=O)C2(Nc3ccccc3S2)C(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C28H19N3O2S/c32-26(20-13-5-2-6-14-20)31-23-17-9-7-15-21(23)29-25(19-11-3-1-4-12-19)28(27(31)33)30-22-16-8-10-18-24(22)34-28/h1-18,30H
InChIKeySMLLBABBFWATIA-UHFFFAOYSA-N
XLogP5.91
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one?
The IUPAC name of 1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one (CID 10874220) is 1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one.
What is the SMILES notation for 1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one?
The canonical SMILES for 1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one is O=C(c1ccccc1)N1C(=O)C2(Nc3ccccc3S2)C(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of 1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one?
The InChIKey is SMLLBABBFWATIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O2S/c32-26(20-13-5-2-6-14-20)31-23-17-9-7-15-21(23)29-25(19-11-3-1-4-12-19)28(27(31)33)30-22-16-8-10-18-24(22)34-28/h1-18,30H.
What are the key properties of 1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one?
1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one has a molecular weight of 461.55 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-phenylspiro[1,5-benzodiazepine-3,2'-3H-1,3-benzothiazole]-2-one is sourced from PubChem (CID 10874220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).