N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide

C17H14N2O2S — CID 38285207

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide
SMILESCc1ccc(C(=O)C(=O)NCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H14N2O2S/c1-11-6-8-12(9-7-11)16(20)17(21)18-10-15-19-13-4-2-3-5-14(13)22-15/h2-9H,10H2,1H3,(H,18,21)
InChIKeyAKFYDGTYBRMIKW-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.10
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide (PubChem CID 38285207) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide
PubChem CID38285207
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide
SMILESCc1ccc(C(=O)C(=O)NCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H14N2O2S/c1-11-6-8-12(9-7-11)16(20)17(21)18-10-15-19-13-4-2-3-5-14(13)22-15/h2-9H,10H2,1H3,(H,18,21)
InChIKeyAKFYDGTYBRMIKW-UHFFFAOYSA-N
XLogP3.10
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylbenzamide
CID 31100846
N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiophene-2-carboxamide
CID 18110635
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
N-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trimethylfuran-3-carboxamide
CID 38284719
N-(1,3-benzothiazol-2-ylmethyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 38135894
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide
CID 166185334
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 31101180
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide (CID 38285207) is N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide is Cc1ccc(C(=O)C(=O)NCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide?
The InChIKey is AKFYDGTYBRMIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-11-6-8-12(9-7-11)16(20)17(21)18-10-15-19-13-4-2-3-5-14(13)22-15/h2-9H,10H2,1H3,(H,18,21).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide has a molecular weight of 310.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 38285207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).