tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane

C33H37ClFN3O3SSi — CID 91251873

About tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane

tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane (PubChem CID 91251873) has the molecular formula C33H37ClFN3O3SSi and a molecular weight of 638.28 g/mol. Its IUPAC name is tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane
• PubChem CID: 91251873
• Molecular Formula: C33H37ClFN3O3SSi
• Molecular Weight: 638.28 g/mol
• Exact Mass: 637.20
• IUPAC Name: tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane
• SMILES: C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(N=O)c3nccs3)c(F)c2Cl)C[C@H](C)O1
• InChI: InChI=1S/C33H37ClFN3O3SSi/c1-22-19-38(20-23(2)41-22)31-24(18-27(29(35)28(31)34)30(37-39)32-36-16-17-42-32)21-40-43(33(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-18,22-23,30H,19-21H2,1-5H3/t22-,23+,30?
• InChIKey: ZBMAKUYGOJZRRJ-ONCRSHKTSA-N
• XLogP: 7.48
• TPSA: 64.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.28
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane (CID 91251873) is tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(N=O)c3nccs3)c(F)c2Cl)C[C@H](C)O1.

What is the InChIKey of tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane?

The InChIKey is ZBMAKUYGOJZRRJ-ONCRSHKTSA-N. The full InChI is InChI=1S/C33H37ClFN3O3SSi/c1-22-19-38(20-23(2)41-22)31-24(18-27(29(35)28(31)34)30(37-39)32-36-16-17-42-32)21-40-43(33(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-18,22-23,30H,19-21H2,1-5H3/t22-,23+,30?.

What are the key properties of tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane?

tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane has a molecular weight of 638.28 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[nitroso(1,3-thiazol-2-yl)methyl]phenyl]methoxy]-diphenylsilane is sourced from PubChem (CID 91251873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).