2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide

C18H17N3O5S — CID 17177238

IUPAC2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)COc3ccc(C)cc3C)nc12
InChIInChI=1S/C18H17N3O5S/c1-10-4-5-13(11(2)6-10)26-9-16(22)19-18-20-17-14(25-3)7-12(21(23)24)8-15(17)27-18/h4-8H,9H2,1-3H3,(H,19,20,22)
InChIKeyQFJYSMKVRGFDHQ-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.85
Rot. Bonds6

About 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide

2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 17177238) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID17177238
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)COc3ccc(C)cc3C)nc12
InChIInChI=1S/C18H17N3O5S/c1-10-4-5-13(11(2)6-10)26-9-16(22)19-18-20-17-14(25-3)7-12(21(23)24)8-15(17)27-18/h4-8H,9H2,1-3H3,(H,19,20,22)
InChIKeyQFJYSMKVRGFDHQ-UHFFFAOYSA-N
XLogP3.85
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 17177227
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254504
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 7567738
2-(4-chloro-2-methylphenoxy)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3301684
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41145749
methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214317
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
2-(4-acetyl-2-methoxyphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 40600944
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177151

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 17177238) is 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide is COc1cc([N+](=O)[O-])cc2sc(NC(=O)COc3ccc(C)cc3C)nc12.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is QFJYSMKVRGFDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-10-4-5-13(11(2)6-10)26-9-16(22)19-18-20-17-14(25-3)7-12(21(23)24)8-15(17)27-18/h4-8H,9H2,1-3H3,(H,19,20,22).
What are the key properties of 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide?
2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 387.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 17177238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).