(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

C17H21N3O3S2 — CID 154399429

IUPAC(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
SMILESCC(C)S(=O)(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2c1nc2ccccc2s1
InChIInChI=1S/C17H21N3O3S2/c1-10(2)25(22,23)19-9-8-13-15(19)11(3)16(21)20(13)17-18-12-6-4-5-7-14(12)24-17/h4-7,10-11,13,15H,8-9H2,1-3H3/t11-,13-,15+/m0/s1
InChIKeyBYHYESVRSLUKSL-CORIIIEPSA-N
MW379.51 g/mol
LogP2.46
Rot. Bonds3

About (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

(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 (PubChem CID 154399429) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154399429
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name(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
SMILESCC(C)S(=O)(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2c1nc2ccccc2s1
InChIInChI=1S/C17H21N3O3S2/c1-10(2)25(22,23)19-9-8-13-15(19)11(3)16(21)20(13)17-18-12-6-4-5-7-14(12)24-17/h4-7,10-11,13,15H,8-9H2,1-3H3/t11-,13-,15+/m0/s1
InChIKeyBYHYESVRSLUKSL-CORIIIEPSA-N
XLogP2.46
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 154399429) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)S(=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-propan-2-ylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is BYHYESVRSLUKSL-CORIIIEPSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-10(2)25(22,23)19-9-8-13-15(19)11(3)16(21)20(13)17-18-12-6-4-5-7-14(12)24-17/h4-7,10-11,13,15H,8-9H2,1-3H3/t11-,13-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.51 g/mol, XLogP of 2.46, 3 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-propan-2-ylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 154399429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).