4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid

C23H21N3O4S — CID 1301775

IUPAC4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1
InChIInChI=1S/C23H21N3O4S/c27-20-13-18(22(28)26(20)16-7-5-15(6-8-16)23(29)30)25-11-9-14(10-12-25)21-24-17-3-1-2-4-19(17)31-21/h1-8,14,18H,9-13H2,(H,29,30)/t18-/m0/s1
InChIKeyFDKZDJZNYCIBNW-SFHVURJKSA-N
MW435.51 g/mol
LogP3.51
Rot. Bonds4

About 4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 1301775) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID1301775
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1
InChIInChI=1S/C23H21N3O4S/c27-20-13-18(22(28)26(20)16-7-5-15(6-8-16)23(29)30)25-11-9-14(10-12-25)21-24-17-3-1-2-4-19(17)31-21/h1-8,14,18H,9-13H2,(H,29,30)/t18-/m0/s1
InChIKeyFDKZDJZNYCIBNW-SFHVURJKSA-N
XLogP3.51
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 2950190
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
CID 4056687
(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51531972
(3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 100841440
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one
CID 9318121
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
4-[(3S)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 710147
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
(3S)-1-(4-fluorophenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358155
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 1301775) is 4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1.
What is the InChIKey of 4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is FDKZDJZNYCIBNW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-20-13-18(22(28)26(20)16-7-5-15(6-8-16)23(29)30)25-11-9-14(10-12-25)21-24-17-3-1-2-4-19(17)31-21/h1-8,14,18H,9-13H2,(H,29,30)/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 435.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 1301775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).