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

C16H21N3S — CID 66208368

IUPAC2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole
SMILESCCC1C2CNCC2CN1Cc1nc2ccccc2s1
InChIInChI=1S/C16H21N3S/c1-2-14-12-8-17-7-11(12)9-19(14)10-16-18-13-5-3-4-6-15(13)20-16/h3-6,11-12,14,17H,2,7-10H2,1H3
InChIKeyVKLOLHGVTCNBBE-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.73
Rot. Bonds3

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

2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole (PubChem CID 66208368) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole
PubChem CID66208368
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole
SMILESCCC1C2CNCC2CN1Cc1nc2ccccc2s1
InChIInChI=1S/C16H21N3S/c1-2-14-12-8-17-7-11(12)9-19(14)10-16-18-13-5-3-4-6-15(13)20-16/h3-6,11-12,14,17H,2,7-10H2,1H3
InChIKeyVKLOLHGVTCNBBE-UHFFFAOYSA-N
XLogP2.73
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole (CID 66208368) is 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole is CCC1C2CNCC2CN1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole?
The InChIKey is VKLOLHGVTCNBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-14-12-8-17-7-11(12)9-19(14)10-16-18-13-5-3-4-6-15(13)20-16/h3-6,11-12,14,17H,2,7-10H2,1H3.
What are the key properties of 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole?
2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole has a molecular weight of 287.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 66208368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).