4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

C21H18N4O2S — CID 41111587

IUPAC4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H18N4O2S/c26-19(12-16-13-6-1-2-7-14(13)20(27)24-23-16)25-11-5-9-17(25)21-22-15-8-3-4-10-18(15)28-21/h1-4,6-8,10,17H,5,9,11-12H2,(H,24,27)/t17-/m0/s1
InChIKeyUANCZNMIOOKPIS-KRWDZBQOSA-N
MW390.47 g/mol
LogP3.44
Rot. Bonds3

About 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 41111587) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
PubChem CID41111587
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H18N4O2S/c26-19(12-16-13-6-1-2-7-14(13)20(27)24-23-16)25-11-5-9-17(25)21-22-15-8-3-4-10-18(15)28-21/h1-4,6-8,10,17H,5,9,11-12H2,(H,24,27)/t17-/m0/s1
InChIKeyUANCZNMIOOKPIS-KRWDZBQOSA-N
XLogP3.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-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

4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 9070423
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 41105399
4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 24626134
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
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]-3,3-diphenylpropan-1-one
CID 9204809
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (CID 41111587) is 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The InChIKey is UANCZNMIOOKPIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-19(12-16-13-6-1-2-7-14(13)20(27)24-23-16)25-11-5-9-17(25)21-22-15-8-3-4-10-18(15)28-21/h1-4,6-8,10,17H,5,9,11-12H2,(H,24,27)/t17-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 390.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 41111587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).