CID 88663169

C23H31N2O5S3Si — CID 88663169

IUPAC—
SMILESCOC(=O)/C(=C(/C)O)N1C(=O)C([C@@](C)(O[Si](C)C)C(C)(C)C)C1SSc1nc2ccccc2s1
InChIInChI=1S/C23H31N2O5S3Si/c1-13(26)17(20(28)29-6)25-18(27)16(23(5,22(2,3)4)30-34(7)8)19(25)32-33-21-24-14-11-9-10-12-15(14)31-21/h9-12,16,19,26H,1-8H3/b17-13+/t16?,19?,23-/m1/s1
InChIKeyRVVXRXYPGFOQIB-IJTMJSKESA-N
MW539.80 g/mol
LogP5.86
Rot. Bonds8

About CID 88663169

CID 88663169 (PubChem CID 88663169) has the molecular formula C23H31N2O5S3Si and a molecular weight of 539.80 g/mol.

Molecular Properties

Compound NameCID 88663169
PubChem CID88663169
Molecular FormulaC23H31N2O5S3Si
Molecular Weight539.80 g/mol
Exact Mass539.12
IUPAC Name—
SMILESCOC(=O)/C(=C(/C)O)N1C(=O)C([C@@](C)(O[Si](C)C)C(C)(C)C)C1SSc1nc2ccccc2s1
InChIInChI=1S/C23H31N2O5S3Si/c1-13(26)17(20(28)29-6)25-18(27)16(23(5,22(2,3)4)30-34(7)8)19(25)32-33-21-24-14-11-9-10-12-15(14)31-21/h9-12,16,19,26H,1-8H3/b17-13+/t16?,19?,23-/m1/s1
InChIKeyRVVXRXYPGFOQIB-IJTMJSKESA-N
XLogP5.86
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate
CID 173444192
methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 57193146
methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 44597026
CID 88643938
CID 88643938
(4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 54717799
2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid
CID 88716645
2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57183167
(4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 11018195
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 597356
benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
CID 21398298
1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 88832883

Frequently Asked Questions

What is the IUPAC name of CID 88663169?
The IUPAC name of CID 88663169 (CID 88663169) is not available.
What is the SMILES notation for CID 88663169?
The canonical SMILES for CID 88663169 is COC(=O)/C(=C(/C)O)N1C(=O)C([C@@](C)(O[Si](C)C)C(C)(C)C)C1SSc1nc2ccccc2s1.
What is the InChIKey of CID 88663169?
The InChIKey is RVVXRXYPGFOQIB-IJTMJSKESA-N. The full InChI is InChI=1S/C23H31N2O5S3Si/c1-13(26)17(20(28)29-6)25-18(27)16(23(5,22(2,3)4)30-34(7)8)19(25)32-33-21-24-14-11-9-10-12-15(14)31-21/h9-12,16,19,26H,1-8H3/b17-13+/t16?,19?,23-/m1/s1.
What are the key properties of CID 88663169?
CID 88663169 has a molecular weight of 539.80 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88663169 is sourced from PubChem (CID 88663169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).