1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one

C26H24N2OS — CID 9204809

IUPAC1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C26H24N2OS/c29-25(18-21(19-10-3-1-4-11-19)20-12-5-2-6-13-20)28-17-9-15-23(28)26-27-22-14-7-8-16-24(22)30-26/h1-8,10-14,16,21,23H,9,15,17-18H2/t23-/m0/s1
InChIKeyLBPQAEVIEMFMHM-QHCPKHFHSA-N
MW412.56 g/mol
LogP6.18
Rot. Bonds5

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 9204809) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
PubChem CID9204809
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C26H24N2OS/c29-25(18-21(19-10-3-1-4-11-19)20-12-5-2-6-13-20)28-17-9-15-23(28)26-27-22-14-7-8-16-24(22)30-26/h1-8,10-14,16,21,23H,9,15,17-18H2/t23-/m0/s1
InChIKeyLBPQAEVIEMFMHM-QHCPKHFHSA-N
XLogP6.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 51311903
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 41411146
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one (CID 9204809) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one is O=C(CC(c1ccccc1)c1ccccc1)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is LBPQAEVIEMFMHM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N2OS/c29-25(18-21(19-10-3-1-4-11-19)20-12-5-2-6-13-20)28-17-9-15-23(28)26-27-22-14-7-8-16-24(22)30-26/h1-8,10-14,16,21,23H,9,15,17-18H2/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one?
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 412.56 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 9204809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).