(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one

C20H29N3O3SSi — CID 170519464

IUPAC(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one
SMILESC[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H29N3O3SSi/c1-12-14(11-26-28(5,6)20(2,3)4)23(18(24)21-12)19-22-17-13-9-10-25-15(13)7-8-16(17)27-19/h7-8,12,14H,9-11H2,1-6H3,(H,21,24)/t12-,14+/m0/s1
InChIKeySUJQSNUYLLSXOG-GXTWGEPZSA-N
MW419.62 g/mol
LogP4.54
Rot. Bonds4

About (4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one

(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one (PubChem CID 170519464) has the molecular formula C20H29N3O3SSi and a molecular weight of 419.62 g/mol. Its IUPAC name is (4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one
PubChem CID170519464
Molecular FormulaC20H29N3O3SSi
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC Name(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one
SMILESC[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H29N3O3SSi/c1-12-14(11-26-28(5,6)20(2,3)4)23(18(24)21-12)19-22-17-13-9-10-25-15(13)7-8-16(17)27-19/h7-8,12,14H,9-11H2,1-6H3,(H,21,24)/t12-,14+/m0/s1
InChIKeySUJQSNUYLLSXOG-GXTWGEPZSA-N
XLogP4.54
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4,5-dimethylimidazolidin-2-one
CID 166682478
(3aS,6S,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445492
(3aR,6R,6aS)-6-amino-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445502
2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile
CID 177070937
1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-[(dimethylamino)methyl]imidazolidin-2-one
CID 167021244
(3aS,8aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-methyl-3a,4,6,7,8,8a-hexahydro-3H-imidazo[4,5-c]azepin-2-one
CID 170032351
(3aR,6S,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 162761451
1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 170379728
(3aR,7R,7aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-7-fluoro-5-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 170032758
tert-butyl (3aS,8aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-3a,4,6,7,8,8a-hexahydro-3H-imidazo[4,5-c]azepine-5-carboxylate
CID 170030685
1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)spiro[3,3a,4,5,7,7a-hexahydroimidazo[4,5-c]pyridine-6,1'-cyclopropane]-2-one
CID 170032658
(3aS,6S,6aR)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445503

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one?
The IUPAC name of (4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one (CID 170519464) is (4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one?
The canonical SMILES for (4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one is C[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one?
The InChIKey is SUJQSNUYLLSXOG-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H29N3O3SSi/c1-12-14(11-26-28(5,6)20(2,3)4)23(18(24)21-12)19-22-17-13-9-10-25-15(13)7-8-16(17)27-19/h7-8,12,14H,9-11H2,1-6H3,(H,21,24)/t12-,14+/m0/s1.
What are the key properties of (4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one?
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one has a molecular weight of 419.62 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one is sourced from PubChem (CID 170519464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).