CID 59015706

C16H19BN2O6S — CID 59015706

IUPAC—
SMILES[B]C(=O)N1CCCc2cc(N3C[C@H](COS(C)(=O)=O)OC3=O)ccc2C1
InChIInChI=1S/C16H19BN2O6S/c1-26(22,23)24-10-14-9-19(16(21)25-14)13-5-4-12-8-18(15(17)20)6-2-3-11(12)7-13/h4-5,7,14H,2-3,6,8-10H2,1H3/t14-/m1/s1
InChIKeyFBZYCMAITWXCFI-CQSZACIVSA-N
MW378.22 g/mol
LogP1.02
Rot. Bonds4

About CID 59015706

CID 59015706 (PubChem CID 59015706) has the molecular formula C16H19BN2O6S and a molecular weight of 378.22 g/mol.

Molecular Properties

Compound NameCID 59015706
PubChem CID59015706
Molecular FormulaC16H19BN2O6S
Molecular Weight378.22 g/mol
Exact Mass378.11
IUPAC Name—
SMILES[B]C(=O)N1CCCc2cc(N3C[C@H](COS(C)(=O)=O)OC3=O)ccc2C1
InChIInChI=1S/C16H19BN2O6S/c1-26(22,23)24-10-14-9-19(16(21)25-14)13-5-4-12-8-18(15(17)20)6-2-3-11(12)7-13/h4-5,7,14H,2-3,6,8-10H2,1H3/t14-/m1/s1
InChIKeyFBZYCMAITWXCFI-CQSZACIVSA-N
XLogP1.02
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 59015719
CID 59015719
N-[[3-(2-acetyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10154607
[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 71145958
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
N-[[(5S)-3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10448522
[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 72659431
tert-butyl 4-[2-fluoro-4-[(5R)-5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]piperidine-1-carboxylate
CID 87941318
[(5R)-3-(1-methylindazol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 87822785
[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 87130130
N-[[3-(3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10110385

Frequently Asked Questions

What is the IUPAC name of CID 59015706?
The IUPAC name of CID 59015706 (CID 59015706) is not available.
What is the SMILES notation for CID 59015706?
The canonical SMILES for CID 59015706 is [B]C(=O)N1CCCc2cc(N3C[C@H](COS(C)(=O)=O)OC3=O)ccc2C1.
What is the InChIKey of CID 59015706?
The InChIKey is FBZYCMAITWXCFI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19BN2O6S/c1-26(22,23)24-10-14-9-19(16(21)25-14)13-5-4-12-8-18(15(17)20)6-2-3-11(12)7-13/h4-5,7,14H,2-3,6,8-10H2,1H3/t14-/m1/s1.
What are the key properties of CID 59015706?
CID 59015706 has a molecular weight of 378.22 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59015706 is sourced from PubChem (CID 59015706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).