(4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)

C35H31Cl4N3O4S — CID 139090368

IUPAC(4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)
SMILESCc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3c3sc(C)nc3[C@@H]2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1.ClCCl.ClCCl
InChIInChI=1S/C33H27N3O4S.2CH2Cl2/c1-18-13-15-20(16-14-18)25-26(23-17-24(37)35(31(23)38)21-9-5-3-6-10-21)29-30(41-19(2)34-29)28-27(25)32(39)36(33(28)40)22-11-7-4-8-12-22;2*2-1-3/h3-16,23,25-28H,17H2,1-2H3;2*1H2/t23-,25-,26-,27-,28-;;/m1../s1
InChIKeyMJOXDCDOFBGJQO-RRLNHLOHSA-N
MW731.53 g/mol
LogP8.34
Rot. Bonds4

About (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)

(4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane) (PubChem CID 139090368) has the molecular formula C35H31Cl4N3O4S and a molecular weight of 731.53 g/mol. Its IUPAC name is (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane).

Molecular Properties

Compound Name(4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)
PubChem CID139090368
Molecular FormulaC35H31Cl4N3O4S
Molecular Weight731.53 g/mol
Exact Mass729.08
IUPAC Name(4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)
SMILESCc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3c3sc(C)nc3[C@@H]2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1.ClCCl.ClCCl
InChIInChI=1S/C33H27N3O4S.2CH2Cl2/c1-18-13-15-20(16-14-18)25-26(23-17-24(37)35(31(23)38)21-9-5-3-6-10-21)29-30(41-19(2)34-29)28-27(25)32(39)36(33(28)40)22-11-7-4-8-12-22;2*2-1-3/h3-16,23,25-28H,17H2,1-2H3;2*1H2/t23-,25-,26-,27-,28-;;/m1../s1
InChIKeyMJOXDCDOFBGJQO-RRLNHLOHSA-N
XLogP8.34
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.53
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane) with MolForge

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Related Compounds

(5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione
CID 102197378
3-(benzylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2890402
(6R)-6-(4-methylphenyl)-3-phenyl-2-phenylimino-1,3-thiazinan-4-one
CID 27506150
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 102063324
(4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
CID 101217334
1-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 5240208
(1S,8R,9S,13R)-11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7367675
5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione
CID 12579892
(3R)-3-benzyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 6935576
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
(3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 7801179

Frequently Asked Questions

What is the IUPAC name of (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)?
The IUPAC name of (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane) (CID 139090368) is (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane).
What is the SMILES notation for (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)?
The canonical SMILES for (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane) is Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3c3sc(C)nc3[C@@H]2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1.ClCCl.ClCCl.
What is the InChIKey of (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)?
The InChIKey is MJOXDCDOFBGJQO-RRLNHLOHSA-N. The full InChI is InChI=1S/C33H27N3O4S.2CH2Cl2/c1-18-13-15-20(16-14-18)25-26(23-17-24(37)35(31(23)38)21-9-5-3-6-10-21)29-30(41-19(2)34-29)28-27(25)32(39)36(33(28)40)22-11-7-4-8-12-22;2*2-1-3/h3-16,23,25-28H,17H2,1-2H3;2*1H2/t23-,25-,26-,27-,28-;;/m1../s1.
What are the key properties of (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)?
(4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane) has a molecular weight of 731.53 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane) is sourced from PubChem (CID 139090368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).