1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione

C31H21NO3S — CID 4897497

IUPAC1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione
SMILESO=C(c1ccccc1)C1C(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C2Sc3ccccc3N12
InChIInChI=1S/C31H21NO3S/c33-27(20-13-5-2-6-14-20)26-25(19-11-3-1-4-12-19)31(28(34)21-15-7-8-16-22(21)29(31)35)30-32(26)23-17-9-10-18-24(23)36-30/h1-18,25-26,30H
InChIKeyNGZVFNSMCXKWOS-UHFFFAOYSA-N
MW487.58 g/mol
LogP6.04
Rot. Bonds3

About 1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione

1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione (PubChem CID 4897497) has the molecular formula C31H21NO3S and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione
PubChem CID4897497
Molecular FormulaC31H21NO3S
Molecular Weight487.58 g/mol
Exact Mass487.12
IUPAC Name1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione
SMILESO=C(c1ccccc1)C1C(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C2Sc3ccccc3N12
InChIInChI=1S/C31H21NO3S/c33-27(20-13-5-2-6-14-20)26-25(19-11-3-1-4-12-19)31(28(34)21-15-7-8-16-22(21)29(31)35)30-32(26)23-17-9-10-18-24(23)36-30/h1-18,25-26,30H
InChIKeyNGZVFNSMCXKWOS-UHFFFAOYSA-N
XLogP6.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione?
The IUPAC name of 1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione (CID 4897497) is 1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione.
What is the SMILES notation for 1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione?
The canonical SMILES for 1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione is O=C(c1ccccc1)C1C(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C2Sc3ccccc3N12.
What is the InChIKey of 1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione?
The InChIKey is NGZVFNSMCXKWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO3S/c33-27(20-13-5-2-6-14-20)26-25(19-11-3-1-4-12-19)31(28(34)21-15-7-8-16-22(21)29(31)35)30-32(26)23-17-9-10-18-24(23)36-30/h1-18,25-26,30H.
What are the key properties of 1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione?
1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione has a molecular weight of 487.58 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4897497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).