(3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

C19H18N2O4S — CID 59549582

IUPAC(3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(=O)c1ccc2nc(N3C(=O)[C@@]4(C)C5CCC(O5)[C@@]4(C)C3=O)sc2c1
InChIInChI=1S/C19H18N2O4S/c1-9(22)10-4-5-11-12(8-10)26-17(20-11)21-15(23)18(2)13-6-7-14(25-13)19(18,3)16(21)24/h4-5,8,13-14H,6-7H2,1-3H3/t13?,14?,18-,19+
InChIKeyHHJNQNDKLLATSP-FZGXFMPJSA-N
MW370.43 g/mol
LogP2.95
Rot. Bonds2

About (3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 59549582) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is (3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID59549582
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name(3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(=O)c1ccc2nc(N3C(=O)[C@@]4(C)C5CCC(O5)[C@@]4(C)C3=O)sc2c1
InChIInChI=1S/C19H18N2O4S/c1-9(22)10-4-5-11-12(8-10)26-17(20-11)21-15(23)18(2)13-6-7-14(25-13)19(18,3)16(21)24/h4-5,8,13-14H,6-7H2,1-3H3/t13?,14?,18-,19+
InChIKeyHHJNQNDKLLATSP-FZGXFMPJSA-N
XLogP2.95
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 59549582) is (3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is CC(=O)c1ccc2nc(N3C(=O)[C@@]4(C)C5CCC(O5)[C@@]4(C)C3=O)sc2c1.
What is the InChIKey of (3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is HHJNQNDKLLATSP-FZGXFMPJSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-9(22)10-4-5-11-12(8-10)26-17(20-11)21-15(23)18(2)13-6-7-14(25-13)19(18,3)16(21)24/h4-5,8,13-14H,6-7H2,1-3H3/t13?,14?,18-,19+.
What are the key properties of (3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 370.43 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(6-acetyl-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 59549582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).