N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide

C17H16N2O2S — CID 163304872

IUPACN-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(CO)cc1)NCc1cccc2ncsc12
InChIInChI=1S/C17H16N2O2S/c20-10-13-6-4-12(5-7-13)8-16(21)18-9-14-2-1-3-15-17(14)22-11-19-15/h1-7,11,20H,8-10H2,(H,18,21)
InChIKeyNJGDLVMXBXVHAD-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.65
Rot. Bonds5

About N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide

N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide (PubChem CID 163304872) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide
PubChem CID163304872
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(CO)cc1)NCc1cccc2ncsc12
InChIInChI=1S/C17H16N2O2S/c20-10-13-6-4-12(5-7-13)8-16(21)18-9-14-2-1-3-15-17(14)22-11-19-15/h1-7,11,20H,8-10H2,(H,18,21)
InChIKeyNJGDLVMXBXVHAD-UHFFFAOYSA-N
XLogP2.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide
CID 163305092
N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 163307495
N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide
CID 163317785
methyl 2-(1,3-benzothiazol-7-yl)acetate
CID 162379786
N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 163314103
N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide
CID 171385312
N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 163314277
N-(1,3-benzothiazol-7-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 163310533
7-(chloromethyl)-1,3-benzothiazole
CID 14096730
7-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1,3-benzothiazole
CID 164690285
2-(1,3-benzothiazol-7-yl)acetaldehyde
CID 83874739
1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 11371577

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide (CID 163304872) is N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide is O=C(Cc1ccc(CO)cc1)NCc1cccc2ncsc12.
What is the InChIKey of N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide?
The InChIKey is NJGDLVMXBXVHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-10-13-6-4-12(5-7-13)8-16(21)18-9-14-2-1-3-15-17(14)22-11-19-15/h1-7,11,20H,8-10H2,(H,18,21).
What are the key properties of N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide?
N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide has a molecular weight of 312.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 163304872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).