1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one

C21H24N2O3S — CID 10068602

IUPAC1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccccc2)C1
InChIInChI=1S/C21H24N2O3S/c24-21-19-10-4-5-11-20(19)27(25,26)23(21)14-7-6-13-22-15-12-18(16-22)17-8-2-1-3-9-17/h1-5,8-11,18H,6-7,12-16H2
InChIKeyYRBNPVDPNYJOMH-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.10
Rot. Bonds6

About 1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one (PubChem CID 10068602) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one
PubChem CID10068602
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccccc2)C1
InChIInChI=1S/C21H24N2O3S/c24-21-19-10-4-5-11-20(19)27(25,26)23(21)14-7-6-13-22-15-12-18(16-22)17-8-2-1-3-9-17/h1-5,8-11,18H,6-7,12-16H2
InChIKeyYRBNPVDPNYJOMH-UHFFFAOYSA-N
XLogP3.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one (CID 10068602) is 1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccccc2)C1.
What is the InChIKey of 1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one?
The InChIKey is YRBNPVDPNYJOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-21-19-10-4-5-11-20(19)27(25,26)23(21)14-7-6-13-22-15-12-18(16-22)17-8-2-1-3-9-17/h1-5,8-11,18H,6-7,12-16H2.
What are the key properties of 1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one has a molecular weight of 384.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[4-(3-phenylpyrrolidin-1-yl)butyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 10068602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).