(3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

C15H17N4O2S+ — CID 7325990

IUPAC(3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3nc4ccccc4s3)CC2)C(=O)N1
InChIInChI=1S/C15H16N4O2S/c20-13-9-11(14(21)17-13)18-5-7-19(8-6-18)15-16-10-3-1-2-4-12(10)22-15/h1-4,11H,5-9H2,(H,17,20,21)/p+1/t11-/m0/s1
InChIKeyUWGCHUFCLBTXLT-NSHDSACASA-O
MW317.39 g/mol
LogP-0.58
Rot. Bonds2

About (3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

(3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7325990) has the molecular formula C15H17N4O2S+ and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7325990
Molecular FormulaC15H17N4O2S+
Molecular Weight317.39 g/mol
Exact Mass317.11
IUPAC Name(3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3nc4ccccc4s3)CC2)C(=O)N1
InChIInChI=1S/C15H16N4O2S/c20-13-9-11(14(21)17-13)18-5-7-19(8-6-18)15-16-10-3-1-2-4-12(10)22-15/h1-4,11H,5-9H2,(H,17,20,21)/p+1/t11-/m0/s1
InChIKeyUWGCHUFCLBTXLT-NSHDSACASA-O
XLogP-0.58
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
1-[5-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862248
5-amino-1-(1,3-benzothiazol-2-yl)pyrazolidin-3-one
CID 139227115
5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171996888
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
(6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789026
[1-(1,3-benzothiazol-2-yl)piperidin-4-ylidene]hydrazine
CID 70422837
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326124

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7325990) is (3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCN(c3nc4ccccc4s3)CC2)C(=O)N1.
What is the InChIKey of (3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is UWGCHUFCLBTXLT-NSHDSACASA-O. The full InChI is InChI=1S/C15H16N4O2S/c20-13-9-11(14(21)17-13)18-5-7-19(8-6-18)15-16-10-3-1-2-4-12(10)22-15/h1-4,11H,5-9H2,(H,17,20,21)/p+1/t11-/m0/s1.
What are the key properties of (3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 317.39 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7325990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).