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

C13H15N3S — CID 60916528

IUPAC2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
SMILESc1ccc2sc(N3CC4CNCC4C3)nc2c1
InChIInChI=1S/C13H15N3S/c1-2-4-12-11(3-1)15-13(17-12)16-7-9-5-14-6-10(9)8-16/h1-4,9-10,14H,5-8H2
InChIKeyQIQFWQLJUNDVAT-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.95
Rot. Bonds1

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

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole (PubChem CID 60916528) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
PubChem CID60916528
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
SMILESc1ccc2sc(N3CC4CNCC4C3)nc2c1
InChIInChI=1S/C13H15N3S/c1-2-4-12-11(3-1)15-13(17-12)16-7-9-5-14-6-10(9)8-16/h1-4,9-10,14H,5-8H2
InChIKeyQIQFWQLJUNDVAT-UHFFFAOYSA-N
XLogP1.95
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 66208286
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56880052
2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid
CID 95557731
1-(1,3-benzothiazol-2-yl)-N-propylazetidine-3-carboxamide
CID 90603975
4-(1,3-benzothiazol-2-yl)-2-hydroxysulfanylmorpholine
CID 19364528
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
The IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole (CID 60916528) is 2-(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-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole is c1ccc2sc(N3CC4CNCC4C3)nc2c1.
What is the InChIKey of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
The InChIKey is QIQFWQLJUNDVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-4-12-11(3-1)15-13(17-12)16-7-9-5-14-6-10(9)8-16/h1-4,9-10,14H,5-8H2.
What are the key properties of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole has a molecular weight of 245.35 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole is sourced from PubChem (CID 60916528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).