(4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane)

C37H65N3O8S — CID 139958605

About (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane)

(4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane) (PubChem CID 139958605) has the molecular formula C37H65N3O8S and a molecular weight of 712.01 g/mol. Its IUPAC name is (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane).

Molecular Properties

• Compound Name: (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane)
• PubChem CID: 139958605
• Molecular Formula: C37H65N3O8S
• Molecular Weight: 712.01 g/mol
• Exact Mass: 711.45
• IUPAC Name: (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane)
• SMILES: CC(C)(C)OC(=O)N1[C@H](C=O)COC1(C)C.CC(C)C.CC(C)C.CC(C)C.CC1(C)OC[C@@H]([C@H](O)c2nc3ccccc3s2)N1C(=O)O
• InChI: InChI=1S/C14H16N2O4S.C11H19NO4.3C4H10/c1-14(2)16(13(18)19)9(7-20-14)11(17)12-15-8-5-3-4-6-10(8)21-12;1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5;3*1-4(2)3/h3-6,9,11,17H,7H2,1-2H3,(H,18,19);6,8H,7H2,1-5H3;3*4H,1-3H3/t9-,11-;8-;;;/m01.../s1
• InChIKey: XXASXYWHWGJROJ-GLFPABFQSA-N
• XLogP: 8.99
• TPSA: 138.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.01
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane)?

The IUPAC name of (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane) (CID 139958605) is (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane).

What is the SMILES notation for (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane)?

The canonical SMILES for (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane) is CC(C)(C)OC(=O)N1[C@H](C=O)COC1(C)C.CC(C)C.CC(C)C.CC(C)C.CC1(C)OC[C@@H]([C@H](O)c2nc3ccccc3s2)N1C(=O)O.

What is the InChIKey of (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane)?

The InChIKey is XXASXYWHWGJROJ-GLFPABFQSA-N. The full InChI is InChI=1S/C14H16N2O4S.C11H19NO4.3C4H10/c1-14(2)16(13(18)19)9(7-20-14)11(17)12-15-8-5-3-4-6-10(8)21-12;1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5;3*1-4(2)3/h3-6,9,11,17H,7H2,1-2H3,(H,18,19);6,8H,7H2,1-5H3;3*4H,1-3H3/t9-,11-;8-;;;/m01.../s1.

What are the key properties of (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane)?

(4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane) has a molecular weight of 712.01 g/mol, XLogP of 8.99, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane) is sourced from PubChem (CID 139958605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).