(3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

C18H15ClN2O3S — CID 68544081

IUPAC(3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12CC[C@H](O1)[C@@H]1C(=O)N(c3ccc(-c4nccs4)c(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C18H15ClN2O3S/c1-18-5-4-12(24-18)13-14(18)17(23)21(16(13)22)9-2-3-10(11(19)8-9)15-20-6-7-25-15/h2-3,6-8,12-14H,4-5H2,1H3/t12-,13-,14+,18+/m0/s1
InChIKeyRAJDQSQJRBGGRX-UYAYXHRUSA-N
MW374.85 g/mol
LogP3.52
Rot. Bonds2

About (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 68544081) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID68544081
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name(3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12CC[C@H](O1)[C@@H]1C(=O)N(c3ccc(-c4nccs4)c(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C18H15ClN2O3S/c1-18-5-4-12(24-18)13-14(18)17(23)21(16(13)22)9-2-3-10(11(19)8-9)15-20-6-7-25-15/h2-3,6-8,12-14H,4-5H2,1H3/t12-,13-,14+,18+/m0/s1
InChIKeyRAJDQSQJRBGGRX-UYAYXHRUSA-N
XLogP3.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 173091980
(3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane
CID 160727901
(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 68540919
(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124811048
(1R,2R,6S,7R)-4-(3,4-dichlorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124753430
2-(2,3,4-trichlorophenyl)-1,3-thiazole
CID 118802426
(3aR,4S,7R,7aR)-2-(3-chloro-4-methylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6544857
3-(3,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione
CID 12900458
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CID 82864829
3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689122
(3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 68539749
5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68570179

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 68544081) is (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@]12CC[C@H](O1)[C@@H]1C(=O)N(c3ccc(-c4nccs4)c(Cl)c3)C(=O)[C@@H]12.
What is the InChIKey of (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RAJDQSQJRBGGRX-UYAYXHRUSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-18-5-4-12(24-18)13-14(18)17(23)21(16(13)22)9-2-3-10(11(19)8-9)15-20-6-7-25-15/h2-3,6-8,12-14H,4-5H2,1H3/t12-,13-,14+,18+/m0/s1.
What are the key properties of (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 374.85 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 68544081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).