1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride

C16H21ClN4O3S — CID 137052376

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C16H20N4O3S.ClH/c1-10(16(21)20-8-11-6-17-7-12(11)9-20)18-15-13-4-2-3-5-14(13)24(22,23)19-15;/h2-5,10-12,17H,6-9H2,1H3,(H,18,19);1H/t10?,11-,12+;
InChIKeyDVODZXPLRYNGKG-YSEZWWCESA-N
MW384.89 g/mol
LogP0.21
Rot. Bonds2

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride (PubChem CID 137052376) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride
PubChem CID137052376
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C16H20N4O3S.ClH/c1-10(16(21)20-8-11-6-17-7-12(11)9-20)18-15-13-4-2-3-5-14(13)24(22,23)19-15;/h2-5,10-12,17H,6-9H2,1H3,(H,18,19);1H/t10?,11-,12+;
InChIKeyDVODZXPLRYNGKG-YSEZWWCESA-N
XLogP0.21
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride (CID 137052376) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride?
The InChIKey is DVODZXPLRYNGKG-YSEZWWCESA-N. The full InChI is InChI=1S/C16H20N4O3S.ClH/c1-10(16(21)20-8-11-6-17-7-12(11)9-20)18-15-13-4-2-3-5-14(13)24(22,23)19-15;/h2-5,10-12,17H,6-9H2,1H3,(H,18,19);1H/t10?,11-,12+;.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride has a molecular weight of 384.89 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride is sourced from PubChem (CID 137052376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).