N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

C22H22N2O5S2 — CID 121350928

IUPACN-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1nc2ccc(C#Cc3ccc(CO)cc3)cc2s1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H22N2O5S2/c1-22(21(26)24-27,31(2,28)29)12-11-20-23-18-10-9-16(13-19(18)30-20)6-3-15-4-7-17(14-25)8-5-15/h4-5,7-10,13,25,27H,11-12,14H2,1-2H3,(H,24,26)
InChIKeyDECDVJRUCRUJQV-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.43
Rot. Bonds6

About N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 121350928) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID121350928
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC NameN-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1nc2ccc(C#Cc3ccc(CO)cc3)cc2s1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H22N2O5S2/c1-22(21(26)24-27,31(2,28)29)12-11-20-23-18-10-9-16(13-19(18)30-20)6-3-15-4-7-17(14-25)8-5-15/h4-5,7-10,13,25,27H,11-12,14H2,1-2H3,(H,24,26)
InChIKeyDECDVJRUCRUJQV-UHFFFAOYSA-N
XLogP2.43
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.43
H-Bond Donors ≤ 53
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': '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
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
4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663402
N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118513559
N-hydroxy-4-(4-methoxyphenyl)-2-methyl-2-methylsulfonylbutanamide
CID 56951127
(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-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide
CID 121392918
(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174829
(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-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2-phenylethynyl)-1-pyridinyl]butanamide
CID 76511437
N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
CID 160707792
N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505530

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 121350928) is N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is CC(CCc1nc2ccc(C#Cc3ccc(CO)cc3)cc2s1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is DECDVJRUCRUJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-22(21(26)24-27,31(2,28)29)12-11-20-23-18-10-9-16(13-19(18)30-20)6-3-15-4-7-17(14-25)8-5-15/h4-5,7-10,13,25,27H,11-12,14H2,1-2H3,(H,24,26).
What are the key properties of N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 458.56 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 121350928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).