2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide

C18H17N3O3S — CID 174359361

IUPAC2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1C(O)c1nc2ccccc2s1
InChIInChI=1S/C18H17N3O3S/c1-19-17(23)15(21-24-2)11-7-3-4-8-12(11)16(22)18-20-13-9-5-6-10-14(13)25-18/h3-10,16,22H,1-2H3,(H,19,23)
InChIKeyRZGORUJZZFXQRU-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide

2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 174359361) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID174359361
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1C(O)c1nc2ccccc2s1
InChIInChI=1S/C18H17N3O3S/c1-19-17(23)15(21-24-2)11-7-3-4-8-12(11)16(22)18-20-13-9-5-6-10-14(13)25-18/h3-10,16,22H,1-2H3,(H,19,23)
InChIKeyRZGORUJZZFXQRU-UHFFFAOYSA-N
XLogP2.47
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
1,3-benzothiazol-2-yl-(4-methoxyphenyl)methanol
CID 647548
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899
2-[2-(1,3-benzoxazol-2-yloxymethyl)phenyl]-2-methoxyimino-N-methylacetamide
CID 54271565
2-methoxyimino-2-[2-[1-[(2-methoxyimino-4-methylpent-4-enylidene)amino]oxyethyl]phenyl]-N-methylacetamide
CID 86758337
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
2-[2-(3,4-dichlorophenoxy)phenyl]-2-methoxyimino-N-methylacetamide
CID 54250767
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-[2-(4-chlorophenoxy)phenyl]-2-methoxyimino-N-methylacetamide
CID 54158947
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 174359361) is 2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)C(=NOC)c1ccccc1C(O)c1nc2ccccc2s1.
What is the InChIKey of 2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is RZGORUJZZFXQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-19-17(23)15(21-24-2)11-7-3-4-8-12(11)16(22)18-20-13-9-5-6-10-14(13)25-18/h3-10,16,22H,1-2H3,(H,19,23).
What are the key properties of 2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 355.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 174359361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).