CID 88643938

C23H29N2O5S3Si — CID 88643938

IUPAC—
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](CO[Si](C)C)C(C)(C)C)[C@H]1SSc1nc2ccccc2s1
InChIInChI=1S/C23H29N2O5S3Si/c1-7-12-29-21(28)19(27)25-18(26)17(14(23(2,3)4)13-30-34(5)6)20(25)32-33-22-24-15-10-8-9-11-16(15)31-22/h7-11,14,17,20H,1,12-13H2,2-6H3/t14-,17+,20-/m1/s1
InChIKeyKHHRKDXRZUWHAS-CFLQYTFWSA-N
MW537.78 g/mol
LogP5.01
Rot. Bonds9

About CID 88643938

CID 88643938 (PubChem CID 88643938) has the molecular formula C23H29N2O5S3Si and a molecular weight of 537.78 g/mol.

Molecular Properties

Compound NameCID 88643938
PubChem CID88643938
Molecular FormulaC23H29N2O5S3Si
Molecular Weight537.78 g/mol
Exact Mass537.10
IUPAC Name—
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](CO[Si](C)C)C(C)(C)C)[C@H]1SSc1nc2ccccc2s1
InChIInChI=1S/C23H29N2O5S3Si/c1-7-12-29-21(28)19(27)25-18(26)17(14(23(2,3)4)13-30-34(5)6)20(25)32-33-22-24-15-10-8-9-11-16(15)31-22/h7-11,14,17,20H,1,12-13H2,2-6H3/t14-,17+,20-/m1/s1
InChIKeyKHHRKDXRZUWHAS-CFLQYTFWSA-N
XLogP5.01
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.78
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 88663169
CID 88663169
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
[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
2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid
CID 88716645
2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 87986488
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-hydroxybut-2-enoate
CID 54717799
(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
benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
CID 21398298
benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 10816112
2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate
CID 54227211

Frequently Asked Questions

What is the IUPAC name of CID 88643938?
The IUPAC name of CID 88643938 (CID 88643938) is not available.
What is the SMILES notation for CID 88643938?
The canonical SMILES for CID 88643938 is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](CO[Si](C)C)C(C)(C)C)[C@H]1SSc1nc2ccccc2s1.
What is the InChIKey of CID 88643938?
The InChIKey is KHHRKDXRZUWHAS-CFLQYTFWSA-N. The full InChI is InChI=1S/C23H29N2O5S3Si/c1-7-12-29-21(28)19(27)25-18(26)17(14(23(2,3)4)13-30-34(5)6)20(25)32-33-22-24-15-10-8-9-11-16(15)31-22/h7-11,14,17,20H,1,12-13H2,2-6H3/t14-,17+,20-/m1/s1.
What are the key properties of CID 88643938?
CID 88643938 has a molecular weight of 537.78 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88643938 is sourced from PubChem (CID 88643938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).