2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione

C92H101Cl2N21O18S8 — CID 159392571

About 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione

2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione (PubChem CID 159392571) has the molecular formula C92H101Cl2N21O18S8 and a molecular weight of 2116.39 g/mol. Its IUPAC name is 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 159392571
• Molecular Formula: C92H101Cl2N21O18S8
• Molecular Weight: 2116.39 g/mol
• Exact Mass: 2113.48
• IUPAC Name: 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione
• SMILES: CN(C)S(=O)(=O)c1ccc2nc(Cl)sc2c1.CSc1cnc(CC[C@H](O)CCc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)nc1.CSc1cnc(CC[C@H](O)CN)nc1.CSc1cnc(CC[C@H](O)CN2C(=O)c3ccccc3C2=O)nc1.CSc1cnc(Cl)nc1.NC[C@H](O)CN1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1C[C@H]1CO1.[N-]=[N+]=NC[C@H](O)CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C19H24N4O3S3.C17H17N3O3S.C11H10N4O3.C11H12N2O3.C11H9NO3.C9H9ClN2O2S2.C9H15N3OS.C5H5ClN2S/c1-23(2)29(25,26)15-6-7-16-17(10-15)28-19(22-16)9-5-13(24)4-8-18-20-11-14(27-3)12-21-18;1-24-12-8-18-15(19-9-12)7-6-11(21)10-20-16(22)13-4-2-3-5-14(13)17(20)23;12-14-13-5-7(16)6-15-10(17)8-3-1-2-4-9(8)11(15)18;12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16;13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7;1-12(2)16(13,14)6-3-4-7-8(5-6)15-9(10)11-7;1-14-8-5-11-9(12-6-8)3-2-7(13)4-10;1-9-4-2-7-5(6)8-3-4/h6-7,10-13,24H,4-5,8-9H2,1-3H3;2-5,8-9,11,21H,6-7,10H2,1H3;1-4,7,16H,5-6H2;1-4,7,14H,5-6,12H2;1-4,7H,5-6H2;3-5H,1-2H3;5-7,13H,2-4,10H2,1H3;2-3H,1H3/t13-;11-;3*7-;;7-;/m00000.0./s1
• InChIKey: LMHPDHPTPDMGKH-SUWUGCMISA-N
• XLogP: 10.51
• TPSA: 567.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2116.39
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione (CID 159392571) is 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione is CN(C)S(=O)(=O)c1ccc2nc(Cl)sc2c1.CSc1cnc(CC[C@H](O)CCc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)nc1.CSc1cnc(CC[C@H](O)CN)nc1.CSc1cnc(CC[C@H](O)CN2C(=O)c3ccccc3C2=O)nc1.CSc1cnc(Cl)nc1.NC[C@H](O)CN1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1C[C@H]1CO1.[N-]=[N+]=NC[C@H](O)CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione?

The InChIKey is LMHPDHPTPDMGKH-SUWUGCMISA-N. The full InChI is InChI=1S/C19H24N4O3S3.C17H17N3O3S.C11H10N4O3.C11H12N2O3.C11H9NO3.C9H9ClN2O2S2.C9H15N3OS.C5H5ClN2S/c1-23(2)29(25,26)15-6-7-16-17(10-15)28-19(22-16)9-5-13(24)4-8-18-20-11-14(27-3)12-21-18;1-24-12-8-18-15(19-9-12)7-6-11(21)10-20-16(22)13-4-2-3-5-14(13)17(20)23;12-14-13-5-7(16)6-15-10(17)8-3-1-2-4-9(8)11(15)18;12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16;13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7;1-12(2)16(13,14)6-3-4-7-8(5-6)15-9(10)11-7;1-14-8-5-11-9(12-6-8)3-2-7(13)4-10;1-9-4-2-7-5(6)8-3-4/h6-7,10-13,24H,4-5,8-9H2,1-3H3;2-5,8-9,11,21H,6-7,10H2,1H3;1-4,7,16H,5-6H2;1-4,7,14H,5-6,12H2;1-4,7H,5-6H2;3-5H,1-2H3;5-7,13H,2-4,10H2,1H3;2-3H,1H3/t13-;11-;3*7-;;7-;/m00000.0./s1.

What are the key properties of 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione?

2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 2116.39 g/mol, XLogP of 10.51, 32 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2S)-1-amino-4-(5-methylsulfanylpyrimidin-2-yl)butan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[(2S)-2-hydroxy-4-(5-methylsulfanylpyrimidin-2-yl)butyl]isoindole-1,3-dione;2-[(3S)-3-hydroxy-5-(5-methylsulfanylpyrimidin-2-yl)pentyl]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 159392571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).