(2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate

C23H24N3O5S2- — CID 139578403

IUPAC(2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate
SMILESC[C@](CCc1nc2ccc(C#CC#CC3CN(C4COC4)C3)cc2s1)(CS(=O)[O-])C(=O)NO
InChIInChI=1S/C23H25N3O5S2/c1-23(15-33(29)30,22(27)25-28)9-8-21-24-19-7-6-16(10-20(19)32-21)4-2-3-5-17-11-26(12-17)18-13-31-14-18/h6-7,10,17-18,28H,8-9,11-15H2,1H3,(H,25,27)(H,29,30)/p-1/t23-/m0/s1
InChIKeyIQBOEWUHKQBFGJ-QHCPKHFHSA-M
MW486.60 g/mol
LogP1.31
Rot. Bonds7

About (2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate

(2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate (PubChem CID 139578403) has the molecular formula C23H24N3O5S2- and a molecular weight of 486.60 g/mol. Its IUPAC name is (2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate.

Molecular Properties

Compound Name(2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate
PubChem CID139578403
Molecular FormulaC23H24N3O5S2-
Molecular Weight486.60 g/mol
Exact Mass486.12
IUPAC Name(2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate
SMILESC[C@](CCc1nc2ccc(C#CC#CC3CN(C4COC4)C3)cc2s1)(CS(=O)[O-])C(=O)NO
InChIInChI=1S/C23H25N3O5S2/c1-23(15-33(29)30,22(27)25-28)9-8-21-24-19-7-6-16(10-20(19)32-21)4-2-3-5-17-11-26(12-17)18-13-31-14-18/h6-7,10,17-18,28H,8-9,11-15H2,1H3,(H,25,27)(H,29,30)/p-1/t23-/m0/s1
InChIKeyIQBOEWUHKQBFGJ-QHCPKHFHSA-M
XLogP1.31
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(hydroxycarbamoyl)-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methylbutane-1-sulfinic acid
CID 139578378
N-hydroxy-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 139578380
N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 121350959
N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 121350928
(2R)-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanoic acid
CID 135365420
2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
(1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155912474
2-[(3,5-dimethylmorpholin-4-yl)methyl]-1,3-benzothiazol-6-ol
CID 166230534
(2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 137440894
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate?
The IUPAC name of (2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate (CID 139578403) is (2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate.
What is the SMILES notation for (2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate?
The canonical SMILES for (2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate is C[C@](CCc1nc2ccc(C#CC#CC3CN(C4COC4)C3)cc2s1)(CS(=O)[O-])C(=O)NO.
What is the InChIKey of (2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate?
The InChIKey is IQBOEWUHKQBFGJ-QHCPKHFHSA-M. The full InChI is InChI=1S/C23H25N3O5S2/c1-23(15-33(29)30,22(27)25-28)9-8-21-24-19-7-6-16(10-20(19)32-21)4-2-3-5-17-11-26(12-17)18-13-31-14-18/h6-7,10,17-18,28H,8-9,11-15H2,1H3,(H,25,27)(H,29,30)/p-1/t23-/m0/s1.
What are the key properties of (2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate?
(2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate has a molecular weight of 486.60 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hydroxycarbamoyl)-2-methyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]butane-1-sulfinate is sourced from PubChem (CID 139578403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).