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

C27H25N3O5S — CID 25117240

IUPACN-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide
SMILESCc1cc(C(C)Oc2ccc(N3C(CC(=O)NO)c4ccccc4S3(=O)=O)cc2)c2ccccc2n1
InChIInChI=1S/C27H25N3O5S/c1-17-15-23(21-7-3-5-9-24(21)28-17)18(2)35-20-13-11-19(12-14-20)30-25(16-27(31)29-32)22-8-4-6-10-26(22)36(30,33)34/h3-15,18,25,32H,16H2,1-2H3,(H,29,31)
InChIKeyVVWJNGGRSBGDSF-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.83
Rot. Bonds6

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

N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide (PubChem CID 25117240) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide
PubChem CID25117240
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC NameN-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide
SMILESCc1cc(C(C)Oc2ccc(N3C(CC(=O)NO)c4ccccc4S3(=O)=O)cc2)c2ccccc2n1
InChIInChI=1S/C27H25N3O5S/c1-17-15-23(21-7-3-5-9-24(21)28-17)18(2)35-20-13-11-19(12-14-20)30-25(16-27(31)29-32)22-8-4-6-10-26(22)36(30,33)34/h3-15,18,25,32H,16H2,1-2H3,(H,29,31)
InChIKeyVVWJNGGRSBGDSF-UHFFFAOYSA-N
XLogP4.83
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.83
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-(2-methyl-quinolin-4-ylmethoxy)-benzenesulfonylmethyl]-pyrrolidin-2-yl}-acetamide
CID 9825920
N-Hydroxy-2-{1-[4-(2-methyl-quinolin-4-ylmethoxy)-benzenesulfonylmethyl]-cyclohexyl}-acetamide
CID 10140776
N-Hydroxy-2-{1-[4-(2-methyl-quinolin-4-ylmethoxy)-benzenesulfonylmethyl]-cyclopentyl}-acetamide
CID 10276821
N-Hydroxy-2-{2-[4-(2-methyl-quinolin-4-ylmethoxy)-benzenesulfonylmethyl]-piperidin-2-yl}-acetamide
CID 10299665
1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide
CID 11663500
(1S,2R)-N-hydroxy-2-[({4-[(2-methylquinolin-4-yl)methoxy]phenyl}sulfonyl)amino]cyclopentanecarboxamide
CID 11854559
cis-(1S,2R)-N-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 11854813
cis-(1S,2R)-N-hydroxy-2-[methyl-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide
CID 11854817
(3S,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-prop-2-ynylpyrrolidine-3-carboxamide
CID 11855066
(3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide
CID 11855067
(3S,4S)-1-formyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide
CID 11855068
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 11855069

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide?
The IUPAC name of N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide (CID 25117240) is N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide.
What is the SMILES notation for N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide?
The canonical SMILES for N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide is Cc1cc(C(C)Oc2ccc(N3C(CC(=O)NO)c4ccccc4S3(=O)=O)cc2)c2ccccc2n1.
What is the InChIKey of N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide?
The InChIKey is VVWJNGGRSBGDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-17-15-23(21-7-3-5-9-24(21)28-17)18(2)35-20-13-11-19(12-14-20)30-25(16-27(31)29-32)22-8-4-6-10-26(22)36(30,33)34/h3-15,18,25,32H,16H2,1-2H3,(H,29,31).
What are the key properties of N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide?
N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide has a molecular weight of 503.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide is sourced from PubChem (CID 25117240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).