CID 123926204

C18H23B2N3O7S — CID 123926204

IUPAC—
SMILESCCOC(=O)C(=NOC1(C(=O)OC(C)(C)C)CCC1)c1csc(N([B]C=O)[B]C=O)n1
InChIInChI=1S/C18H23B2N3O7S/c1-5-28-14(26)13(12-9-31-16(21-12)23(19-10-24)20-11-25)22-30-18(7-6-8-18)15(27)29-17(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyNXYQDQRHARZKDT-UHFFFAOYSA-N
MW447.09 g/mol
LogP1.12
Rot. Bonds11

About CID 123926204

CID 123926204 (PubChem CID 123926204) has the molecular formula C18H23B2N3O7S and a molecular weight of 447.09 g/mol.

Molecular Properties

Compound NameCID 123926204
PubChem CID123926204
Molecular FormulaC18H23B2N3O7S
Molecular Weight447.09 g/mol
Exact Mass447.14
IUPAC Name—
SMILESCCOC(=O)C(=NOC1(C(=O)OC(C)(C)C)CCC1)c1csc(N([B]C=O)[B]C=O)n1
InChIInChI=1S/C18H23B2N3O7S/c1-5-28-14(26)13(12-9-31-16(21-12)23(19-10-24)20-11-25)22-30-18(7-6-8-18)15(27)29-17(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyNXYQDQRHARZKDT-UHFFFAOYSA-N
XLogP1.12
TPSA124.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.09
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid
CID 124638090
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate
CID 139643280
tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate
CID 88534046
tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate
CID 172929347
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate
CID 21248947
(2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 139562104
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohexyloxyiminoacetate
CID 19853740
(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid
CID 89252693
butyl 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate
CID 88534123
ethyl 2-methoxyimino-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 142667304
ethyl (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 11118700

Frequently Asked Questions

What is the IUPAC name of CID 123926204?
The IUPAC name of CID 123926204 (CID 123926204) is not available.
What is the SMILES notation for CID 123926204?
The canonical SMILES for CID 123926204 is CCOC(=O)C(=NOC1(C(=O)OC(C)(C)C)CCC1)c1csc(N([B]C=O)[B]C=O)n1.
What is the InChIKey of CID 123926204?
The InChIKey is NXYQDQRHARZKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23B2N3O7S/c1-5-28-14(26)13(12-9-31-16(21-12)23(19-10-24)20-11-25)22-30-18(7-6-8-18)15(27)29-17(2,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of CID 123926204?
CID 123926204 has a molecular weight of 447.09 g/mol, XLogP of 1.12, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123926204 is sourced from PubChem (CID 123926204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).