2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde

C18H16N2O4S — CID 89017782

IUPAC2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde
SMILESC[C@@]12C(=O)N(c3nc4ccc(C=O)cc4s3)C(=O)[C@]1(C)C1CCC2O1
InChIInChI=1S/C18H16N2O4S/c1-17-12-5-6-13(24-12)18(17,2)15(23)20(14(17)22)16-19-10-4-3-9(8-21)7-11(10)25-16/h3-4,7-8,12-13H,5-6H2,1-2H3/t12?,13?,17-,18+
InChIKeyQEQZGIHODMLVEP-ZHAOLQADSA-N
MW356.40 g/mol
LogP2.56
Rot. Bonds2

About 2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde

2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde (PubChem CID 89017782) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde.

Molecular Properties

Compound Name2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde
PubChem CID89017782
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde
SMILESC[C@@]12C(=O)N(c3nc4ccc(C=O)cc4s3)C(=O)[C@]1(C)C1CCC2O1
InChIInChI=1S/C18H16N2O4S/c1-17-12-5-6-13(24-12)18(17,2)15(23)20(14(17)22)16-19-10-4-3-9(8-21)7-11(10)25-16/h3-4,7-8,12-13H,5-6H2,1-2H3/t12?,13?,17-,18+
InChIKeyQEQZGIHODMLVEP-ZHAOLQADSA-N
XLogP2.56
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde?
The IUPAC name of 2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde (CID 89017782) is 2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde.
What is the SMILES notation for 2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde?
The canonical SMILES for 2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde is C[C@@]12C(=O)N(c3nc4ccc(C=O)cc4s3)C(=O)[C@]1(C)C1CCC2O1.
What is the InChIKey of 2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde?
The InChIKey is QEQZGIHODMLVEP-ZHAOLQADSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-17-12-5-6-13(24-12)18(17,2)15(23)20(14(17)22)16-19-10-4-3-9(8-21)7-11(10)25-16/h3-4,7-8,12-13H,5-6H2,1-2H3/t12?,13?,17-,18+.
What are the key properties of 2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde?
2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde has a molecular weight of 356.40 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde is sourced from PubChem (CID 89017782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).