(3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C16H14N2O3S2 — CID 98526108

IUPAC(3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CSc1nc3ccccc3s1)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C16H14N2O3S2/c19-14-12-9-5-6-10(21-9)13(12)15(20)18(14)7-22-16-17-8-3-1-2-4-11(8)23-16/h1-4,9-10,12-13H,5-7H2/t9-,10-,12-,13-/m0/s1
InChIKeyUCDGZMAOQKPZJK-UKJIMTQDSA-N
MW346.43 g/mol
LogP2.51
Rot. Bonds3

About (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98526108) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98526108
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name(3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CSc1nc3ccccc3s1)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C16H14N2O3S2/c19-14-12-9-5-6-10(21-9)13(12)15(20)18(14)7-22-16-17-8-3-1-2-4-11(8)23-16/h1-4,9-10,12-13H,5-7H2/t9-,10-,12-,13-/m0/s1
InChIKeyUCDGZMAOQKPZJK-UKJIMTQDSA-N
XLogP2.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98526108) is (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1CSc1nc3ccccc3s1)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is UCDGZMAOQKPZJK-UKJIMTQDSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c19-14-12-9-5-6-10(21-9)13(12)15(20)18(14)7-22-16-17-8-3-1-2-4-11(8)23-16/h1-4,9-10,12-13H,5-7H2/t9-,10-,12-,13-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 346.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98526108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).