(5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione

C17H16N2O3S — CID 72737125

IUPAC(5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione
SMILESCN(C)C1=N[C@H]2C(=C[C@@H](c3ccccc3)[C@H]3C(=O)OC(=O)[C@H]32)S1
InChIInChI=1S/C17H16N2O3S/c1-19(2)17-18-14-11(23-17)8-10(9-6-4-3-5-7-9)12-13(14)16(21)22-15(12)20/h3-8,10,12-14H,1-2H3/t10-,12+,13+,14-/m0/s1
InChIKeyAYRWTBCQKYIQRX-ASEORRQLSA-N
MW328.39 g/mol
LogP2.02
Rot. Bonds1

About (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione

(5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione (PubChem CID 72737125) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione.

Molecular Properties

Compound Name(5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione
PubChem CID72737125
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione
SMILESCN(C)C1=N[C@H]2C(=C[C@@H](c3ccccc3)[C@H]3C(=O)OC(=O)[C@H]32)S1
InChIInChI=1S/C17H16N2O3S/c1-19(2)17-18-14-11(23-17)8-10(9-6-4-3-5-7-9)12-13(14)16(21)22-15(12)20/h3-8,10,12-14H,1-2H3/t10-,12+,13+,14-/m0/s1
InChIKeyAYRWTBCQKYIQRX-ASEORRQLSA-N
XLogP2.02
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione?
The IUPAC name of (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione (CID 72737125) is (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione.
What is the SMILES notation for (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione?
The canonical SMILES for (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione is CN(C)C1=N[C@H]2C(=C[C@@H](c3ccccc3)[C@H]3C(=O)OC(=O)[C@H]32)S1.
What is the InChIKey of (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione?
The InChIKey is AYRWTBCQKYIQRX-ASEORRQLSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-19(2)17-18-14-11(23-17)8-10(9-6-4-3-5-7-9)12-13(14)16(21)22-15(12)20/h3-8,10,12-14H,1-2H3/t10-,12+,13+,14-/m0/s1.
What are the key properties of (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione?
(5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione has a molecular weight of 328.39 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR,8aR,8bR)-2-(dimethylamino)-5-phenyl-5,5a,8a,8b-tetrahydrofuro[3,4-e][1,3]benzothiazole-6,8-dione is sourced from PubChem (CID 72737125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).