2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole

C14H17N3S — CID 66208286

IUPAC2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
SMILESCC1C2CNCC2CN1c1nc2ccccc2s1
InChIInChI=1S/C14H17N3S/c1-9-11-7-15-6-10(11)8-17(9)14-16-12-4-2-3-5-13(12)18-14/h2-5,9-11,15H,6-8H2,1H3
InChIKeyKLFFAVQZTAXHLQ-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.34
Rot. Bonds1

About 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole

2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole (PubChem CID 66208286) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
PubChem CID66208286
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
SMILESCC1C2CNCC2CN1c1nc2ccccc2s1
InChIInChI=1S/C14H17N3S/c1-9-11-7-15-6-10(11)8-17(9)14-16-12-4-2-3-5-13(12)18-14/h2-5,9-11,15H,6-8H2,1H3
InChIKeyKLFFAVQZTAXHLQ-UHFFFAOYSA-N
XLogP2.34
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
CID 66208283
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole
CID 66210022
4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)cinnoline
CID 66208672
2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole
CID 66208368
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
ethane;2-(2,3,5,6-tetramethylpiperazin-1-yl)-1,3-benzothiazole;vanadium
CID 158315434
1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
CID 133486518
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline
CID 66207417
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide
CID 66210409
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
The IUPAC name of 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole (CID 66208286) is 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole is CC1C2CNCC2CN1c1nc2ccccc2s1.
What is the InChIKey of 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
The InChIKey is KLFFAVQZTAXHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-9-11-7-15-6-10(11)8-17(9)14-16-12-4-2-3-5-13(12)18-14/h2-5,9-11,15H,6-8H2,1H3.
What are the key properties of 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole has a molecular weight of 259.38 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole is sourced from PubChem (CID 66208286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).