methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate

C17H16N2O5S — CID 10760986

IUPACmethyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2SC[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C17H16N2O5S/c1-24-17(23)11-6-7-13-18(11)16(22)12(8-25-13)19-14(20)9-4-2-3-5-10(9)15(19)21/h2-5,11-13H,6-8H2,1H3/t11-,12+,13-/m0/s1
InChIKeyAFHFPGVRYHHORR-XQQFMLRXSA-N
MW360.39 g/mol
LogP0.89
Rot. Bonds2

About methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate

methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate (PubChem CID 10760986) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate
PubChem CID10760986
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namemethyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2SC[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C17H16N2O5S/c1-24-17(23)11-6-7-13-18(11)16(22)12(8-25-13)19-14(20)9-4-2-3-5-10(9)15(19)21/h2-5,11-13H,6-8H2,1H3/t11-,12+,13-/m0/s1
InChIKeyAFHFPGVRYHHORR-XQQFMLRXSA-N
XLogP0.89
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate?
The IUPAC name of methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate (CID 10760986) is methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate.
What is the SMILES notation for methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate?
The canonical SMILES for methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate is COC(=O)[C@@H]1CC[C@@H]2SC[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.
What is the InChIKey of methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate?
The InChIKey is AFHFPGVRYHHORR-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-24-17(23)11-6-7-13-18(11)16(22)12(8-25-13)19-14(20)9-4-2-3-5-10(9)15(19)21/h2-5,11-13H,6-8H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate?
methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate is sourced from PubChem (CID 10760986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).