(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C19H23N3O3S2 — CID 154450617

IUPAC(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESC=CCCCS(=O)(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2c1nc2ccccc2s1
InChIInChI=1S/C19H23N3O3S2/c1-3-4-7-12-27(24,25)21-11-10-15-17(21)13(2)18(23)22(15)19-20-14-8-5-6-9-16(14)26-19/h3,5-6,8-9,13,15,17H,1,4,7,10-12H2,2H3/t13-,15-,17+/m0/s1
InChIKeyBQGGRSDROOXFIL-JLJPHGGASA-N
MW405.55 g/mol
LogP3.02
Rot. Bonds6

About (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 154450617) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID154450617
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESC=CCCCS(=O)(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2c1nc2ccccc2s1
InChIInChI=1S/C19H23N3O3S2/c1-3-4-7-12-27(24,25)21-11-10-15-17(21)13(2)18(23)22(15)19-20-14-8-5-6-9-16(14)26-19/h3,5-6,8-9,13,15,17H,1,4,7,10-12H2,2H3/t13-,15-,17+/m0/s1
InChIKeyBQGGRSDROOXFIL-JLJPHGGASA-N
XLogP3.02
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-propan-2-ylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 154399429
(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide
CID 70309592
(3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide
CID 70296185
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
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CID 102960755
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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 154450617) is (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is C=CCCCS(=O)(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2c1nc2ccccc2s1.
What is the InChIKey of (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is BQGGRSDROOXFIL-JLJPHGGASA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-3-4-7-12-27(24,25)21-11-10-15-17(21)13(2)18(23)22(15)19-20-14-8-5-6-9-16(14)26-19/h3,5-6,8-9,13,15,17H,1,4,7,10-12H2,2H3/t13-,15-,17+/m0/s1.
What are the key properties of (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 405.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 154450617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).