(3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C11H10N2O3S — CID 98116197

IUPAC(3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1nccs1)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C11H10N2O3S/c14-9-7-5-1-2-6(16-5)8(7)10(15)13(9)11-12-3-4-17-11/h3-8H,1-2H2/t5-,6-,7-,8-/m0/s1
InChIKeyOSUOPKTZEWMPIE-XAMCCFCMSA-N
MW250.28 g/mol
LogP0.81
Rot. Bonds1

About (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98116197) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98116197
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name(3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1nccs1)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C11H10N2O3S/c14-9-7-5-1-2-6(16-5)8(7)10(15)13(9)11-12-3-4-17-11/h3-8H,1-2H2/t5-,6-,7-,8-/m0/s1
InChIKeyOSUOPKTZEWMPIE-XAMCCFCMSA-N
XLogP0.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98562757
4,10-bis(1,3-thiazol-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 2837510
(1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11902648
2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 44827728
(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98090950
(1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione
CID 98123261
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
CID 132972140
(1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 54752666
6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one
CID 20590208
1-(1,3-thiazol-2-yl)-3H-indol-2-one
CID 14819388
1-methyl-3-(1,3-thiazol-2-yl)imidazolidin-2-one
CID 69187267
(3aS,4R,7S,7aR)-2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11896551

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98116197) is (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1nccs1)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is OSUOPKTZEWMPIE-XAMCCFCMSA-N. The full InChI is InChI=1S/C11H10N2O3S/c14-9-7-5-1-2-6(16-5)8(7)10(15)13(9)11-12-3-4-17-11/h3-8H,1-2H2/t5-,6-,7-,8-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 250.28 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98116197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).