(1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one

C17H20BN3O5S — CID 172971236

IUPAC(1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one
SMILESCc1cccc2c1OB(O)[C@@H](CC(=O)/C(=N\O)c1csc(NCCO)n1)C2
InChIInChI=1S/C17H20BN3O5S/c1-10-3-2-4-11-7-12(18(24)26-16(10)11)8-14(23)15(21-25)13-9-27-17(20-13)19-5-6-22/h2-4,9,12,22,24-25H,5-8H2,1H3,(H,19,20)/b21-15-/t12-/m1/s1
InChIKeyJGMZMVPTETVQII-DMJQWXIHSA-N
MW389.24 g/mol
LogP1.48
Rot. Bonds7

About (1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one

(1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one (PubChem CID 172971236) has the molecular formula C17H20BN3O5S and a molecular weight of 389.24 g/mol. Its IUPAC name is (1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one
PubChem CID172971236
Molecular FormulaC17H20BN3O5S
Molecular Weight389.24 g/mol
Exact Mass389.12
IUPAC Name(1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one
SMILESCc1cccc2c1OB(O)[C@@H](CC(=O)/C(=N\O)c1csc(NCCO)n1)C2
InChIInChI=1S/C17H20BN3O5S/c1-10-3-2-4-11-7-12(18(24)26-16(10)11)8-14(23)15(21-25)13-9-27-17(20-13)19-5-6-22/h2-4,9,12,22,24-25H,5-8H2,1H3,(H,19,20)/b21-15-/t12-/m1/s1
InChIKeyJGMZMVPTETVQII-DMJQWXIHSA-N
XLogP1.48
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-(2-amino-1,3-thiazol-4-yl)-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one
CID 159129801
(3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172958588
(3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172937878
(3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172944733
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172946064
(3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172939281
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172931354
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172941190
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172953886
(3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158499025
(Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-pyridin-3-ylprop-2-enamide
CID 142485317
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485168

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one?
The IUPAC name of (1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one (CID 172971236) is (1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one.
What is the SMILES notation for (1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one?
The canonical SMILES for (1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one is Cc1cccc2c1OB(O)[C@@H](CC(=O)/C(=N\O)c1csc(NCCO)n1)C2.
What is the InChIKey of (1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one?
The InChIKey is JGMZMVPTETVQII-DMJQWXIHSA-N. The full InChI is InChI=1S/C17H20BN3O5S/c1-10-3-2-4-11-7-12(18(24)26-16(10)11)8-14(23)15(21-25)13-9-27-17(20-13)19-5-6-22/h2-4,9,12,22,24-25H,5-8H2,1H3,(H,19,20)/b21-15-/t12-/m1/s1.
What are the key properties of (1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one?
(1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one has a molecular weight of 389.24 g/mol, XLogP of 1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one is sourced from PubChem (CID 172971236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).