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

C18H16N2O5S — CID 59549585

IUPAC2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESC[C@@]12C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C(=O)[C@]1(C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C18H16N2O5S/c1-17-11-5-6-12(25-11)18(17,2)15(24)20(14(17)23)16-19-9-4-3-8(13(21)22)7-10(9)26-16/h3-4,7,11-12H,5-6H2,1-2H3,(H,21,22)/t11-,12+,17-,18+
InChIKeyJNYPOWGRSHNCDQ-FRVJLOGJSA-N
MW372.40 g/mol
LogP2.44
Rot. Bonds2

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

2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 59549585) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID59549585
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESC[C@@]12C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C(=O)[C@]1(C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C18H16N2O5S/c1-17-11-5-6-12(25-11)18(17,2)15(24)20(14(17)23)16-19-9-4-3-8(13(21)22)7-10(9)26-16/h3-4,7,11-12H,5-6H2,1-2H3,(H,21,22)/t11-,12+,17-,18+
InChIKeyJNYPOWGRSHNCDQ-FRVJLOGJSA-N
XLogP2.44
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid (CID 59549585) is 2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid is C[C@@]12C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C(=O)[C@]1(C)[C@@H]1CC[C@H]2O1.
What is the InChIKey of 2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is JNYPOWGRSHNCDQ-FRVJLOGJSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-17-11-5-6-12(25-11)18(17,2)15(24)20(14(17)23)16-19-9-4-3-8(13(21)22)7-10(9)26-16/h3-4,7,11-12H,5-6H2,1-2H3,(H,21,22)/t11-,12+,17-,18+.
What are the key properties of 2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid?
2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,7S,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 59549585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).