N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide

C26H23N3O5S — CID 25116790

IUPACN-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide
SMILESCc1cc(COc2ccc(N3[C@@H](CC(=O)NO)c4ccccc4S3(=O)=O)cc2)c2ccccc2n1
InChIInChI=1S/C26H23N3O5S/c1-17-14-18(21-6-2-4-8-23(21)27-17)16-34-20-12-10-19(11-13-20)29-24(15-26(30)28-31)22-7-3-5-9-25(22)35(29,32)33/h2-14,24,31H,15-16H2,1H3,(H,28,30)/t24-/m0/s1
InChIKeyIDSMTHISFQDTOW-DEOSSOPVSA-N
MW489.55 g/mol
LogP4.27
Rot. Bonds6

About N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide

N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide (PubChem CID 25116790) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide
PubChem CID25116790
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC NameN-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide
SMILESCc1cc(COc2ccc(N3[C@@H](CC(=O)NO)c4ccccc4S3(=O)=O)cc2)c2ccccc2n1
InChIInChI=1S/C26H23N3O5S/c1-17-14-18(21-6-2-4-8-23(21)27-17)16-34-20-12-10-19(11-13-20)29-24(15-26(30)28-31)22-7-3-5-9-25(22)35(29,32)33/h2-14,24,31H,15-16H2,1H3,(H,28,30)/t24-/m0/s1
InChIKeyIDSMTHISFQDTOW-DEOSSOPVSA-N
XLogP4.27
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide
CID 25117240
N-hydroxy-2-[2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]-1,3-dihydroisoindol-1-yl]acetamide;2-[2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]-1,3-dihydroisoindol-1-yl]acetic acid
CID 159429483
2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613917
N-hydroxy-2-[1-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]acetamide
CID 10181303
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10051573
N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 139969121
N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(3-methylbutyl)pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 139969207
2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
CID 25115633
N-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 139969105
N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10028828
N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,3-dimethylpiperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379440

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide?
The IUPAC name of N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide (CID 25116790) is N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide.
What is the SMILES notation for N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide?
The canonical SMILES for N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide is Cc1cc(COc2ccc(N3[C@@H](CC(=O)NO)c4ccccc4S3(=O)=O)cc2)c2ccccc2n1.
What is the InChIKey of N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide?
The InChIKey is IDSMTHISFQDTOW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-17-14-18(21-6-2-4-8-23(21)27-17)16-34-20-12-10-19(11-13-20)29-24(15-26(30)28-31)22-7-3-5-9-25(22)35(29,32)33/h2-14,24,31H,15-16H2,1H3,(H,28,30)/t24-/m0/s1.
What are the key properties of N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide?
N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide has a molecular weight of 489.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(3S)-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide is sourced from PubChem (CID 25116790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).