1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine

C13H17N3O2S — CID 136879285

IUPAC1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CC[C@H]2CCCN2)c2ccccc21
InChIInChI=1S/C13H17N3O2S/c17-19(18)12-6-2-1-5-11(12)13(16-19)15-9-7-10-4-3-8-14-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)/t10-/m1/s1
InChIKeyURDPNGBURQLPNW-SNVBAGLBSA-N
MW279.36 g/mol
LogP0.87
Rot. Bonds3

About 1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine

1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine (PubChem CID 136879285) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine
PubChem CID136879285
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CC[C@H]2CCCN2)c2ccccc21
InChIInChI=1S/C13H17N3O2S/c17-19(18)12-6-2-1-5-11(12)13(16-19)15-9-7-10-4-3-8-14-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)/t10-/m1/s1
InChIKeyURDPNGBURQLPNW-SNVBAGLBSA-N
XLogP0.87
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide
CID 137159318
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136886325
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide
CID 136790588
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide
CID 137081444
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
1,1-dioxo-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]-1,2-benzothiazol-3-imine
CID 135897522
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride
CID 137081443
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136924671

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine (CID 136879285) is 1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\CC[C@H]2CCCN2)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine?
The InChIKey is URDPNGBURQLPNW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-19(18)12-6-2-1-5-11(12)13(16-19)15-9-7-10-4-3-8-14-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)/t10-/m1/s1.
What are the key properties of 1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine?
1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine has a molecular weight of 279.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136879285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).