(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

C23H27N3O5S2 — CID 139578378

IUPAC(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
SMILESC[C@](CCc1nc2ccc(C#CC#CC3CN(CCCO)C3)cc2s1)(CS(=O)O)C(=O)NO
InChIInChI=1S/C23H27N3O5S2/c1-23(16-33(30)31,22(28)25-29)10-9-21-24-19-8-7-17(13-20(19)32-21)5-2-3-6-18-14-26(15-18)11-4-12-27/h7-8,13,18,27,29H,4,9-12,14-16H2,1H3,(H,25,28)(H,30,31)/t23-/m0/s1
InChIKeyNOAQFTOBXPAMHZ-QHCPKHFHSA-N
MW489.62 g/mol
LogP1.63
Rot. Bonds9

About (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

(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 (PubChem CID 139578378) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139578378
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name(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
SMILESC[C@](CCc1nc2ccc(C#CC#CC3CN(CCCO)C3)cc2s1)(CS(=O)O)C(=O)NO
InChIInChI=1S/C23H27N3O5S2/c1-23(16-33(30)31,22(28)25-29)10-9-21-24-19-8-7-17(13-20(19)32-21)5-2-3-6-18-14-26(15-18)11-4-12-27/h7-8,13,18,27,29H,4,9-12,14-16H2,1H3,(H,25,28)(H,30,31)/t23-/m0/s1
InChIKeyNOAQFTOBXPAMHZ-QHCPKHFHSA-N
XLogP1.63
TPSA122.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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
(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
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)-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
2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470149
(2R)-N-hydroxy-4-[6-(5-hydroxy-5-methylhexa-1,3-diynyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 155537349
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone
CID 58183929
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470174
4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 51951906

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@](CCc1nc2ccc(C#CC#CC3CN(CCCO)C3)cc2s1)(CS(=O)O)C(=O)NO.
What is the InChIKey of (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?
The InChIKey is NOAQFTOBXPAMHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-23(16-33(30)31,22(28)25-29)10-9-21-24-19-8-7-17(13-20(19)32-21)5-2-3-6-18-14-26(15-18)11-4-12-27/h7-8,13,18,27,29H,4,9-12,14-16H2,1H3,(H,25,28)(H,30,31)/t23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.62 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139578378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).