1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one

C30H25N3O2S — CID 66980907

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one
SMILESO=C1CCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1c1ccc2nnsc2c1
InChIInChI=1S/C30H25N3O2S/c34-29-19-17-26(33(29)25-16-18-27-28(20-25)36-32-31-27)21-35-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-16,18,20,26H,17,19,21H2
InChIKeyYKJWZPPBBBYUOX-UHFFFAOYSA-N
MW491.62 g/mol
LogP6.20
Rot. Bonds7

About 1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one

1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 66980907) has the molecular formula C30H25N3O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID66980907
Molecular FormulaC30H25N3O2S
Molecular Weight491.62 g/mol
Exact Mass491.17
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one
SMILESO=C1CCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1c1ccc2nnsc2c1
InChIInChI=1S/C30H25N3O2S/c34-29-19-17-26(33(29)25-16-18-27-28(20-25)36-32-31-27)21-35-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-16,18,20,26H,17,19,21H2
InChIKeyYKJWZPPBBBYUOX-UHFFFAOYSA-N
XLogP6.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one (CID 66980907) is 1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one is O=C1CCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1c1ccc2nnsc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is YKJWZPPBBBYUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2S/c34-29-19-17-26(33(29)25-16-18-27-28(20-25)36-32-31-27)21-35-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-16,18,20,26H,17,19,21H2.
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one?
1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 491.62 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-6-yl)-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 66980907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).