(1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C17H16N2O2S — CID 168973697

IUPAC(1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc2nc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)sc2c1
InChIInChI=1S/C17H16N2O2S/c1-8-2-5-11-12(6-8)22-17(18-11)19-15(20)13-9-3-4-10(7-9)14(13)16(19)21/h2,5-6,9-10,13-14H,3-4,7H2,1H3/t9-,10+,13-,14+
InChIKeyVSCACAZTSRASJO-IOQCUFBNSA-N
MW312.39 g/mol
LogP3.14
Rot. Bonds1

About (1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 168973697) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID168973697
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc2nc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)sc2c1
InChIInChI=1S/C17H16N2O2S/c1-8-2-5-11-12(6-8)22-17(18-11)19-15(20)13-9-3-4-10(7-9)14(13)16(19)21/h2,5-6,9-10,13-14H,3-4,7H2,1H3/t9-,10+,13-,14+
InChIKeyVSCACAZTSRASJO-IOQCUFBNSA-N
XLogP3.14
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 168973697) is (1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccc2nc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)sc2c1.
What is the InChIKey of (1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VSCACAZTSRASJO-IOQCUFBNSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-8-2-5-11-12(6-8)22-17(18-11)19-15(20)13-9-3-4-10(7-9)14(13)16(19)21/h2,5-6,9-10,13-14H,3-4,7H2,1H3/t9-,10+,13-,14+.
What are the key properties of (1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 312.39 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 168973697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).