1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one

C14H18N2O3S — CID 70046448

IUPAC1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one
SMILESCC(C)c1cc(N2CCCC2)cc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C14H18N2O3S/c1-9(2)11-7-10(16-5-3-4-6-16)8-12-13(11)14(17)15-20(12,18)19/h7-9H,3-6H2,1-2H3,(H,15,17)
InChIKeyRKGSYHBHQGNXAU-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.84
Rot. Bonds2

About 1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one

1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one (PubChem CID 70046448) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one
PubChem CID70046448
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one
SMILESCC(C)c1cc(N2CCCC2)cc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C14H18N2O3S/c1-9(2)11-7-10(16-5-3-4-6-16)8-12-13(11)14(17)15-20(12,18)19/h7-9H,3-6H2,1-2H3,(H,15,17)
InChIKeyRKGSYHBHQGNXAU-UHFFFAOYSA-N
XLogP1.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 70033335
1-[4-methoxy-3,5-di(propan-2-yl)phenyl]pyrrolidine
CID 168513361
4-piperidin-1-yl-2-propan-2-ylbenzonitrile
CID 84692085
1-(3-fluoro-4-propan-2-ylphenyl)piperidine
CID 167149955
2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol
CID 136924400
3,7-bis(4-methylpiperazin-1-yl)-1-propan-2-yl-10H-phenothiazine
CID 90281862
(3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359706
1-(3-cyclopropyl-5-propan-2-ylphenyl)pyrrolidine
CID 156851277
4-propan-2-yl-5-pyrrolidin-1-yl-1H-pyrazole
CID 90729578
1-(3-acetyl-5-pyrrolidin-1-ylphenyl)ethanone
CID 168514235
1-[2,6-di(propan-2-yl)phenyl]piperidine
CID 10634131
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one (CID 70046448) is 1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one is CC(C)c1cc(N2CCCC2)cc2c1C(=O)NS2(=O)=O.
What is the InChIKey of 1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one?
The InChIKey is RKGSYHBHQGNXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9(2)11-7-10(16-5-3-4-6-16)8-12-13(11)14(17)15-20(12,18)19/h7-9H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one?
1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one has a molecular weight of 294.38 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 70046448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).