N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide

C17H15N3O4S — CID 19210100

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
SMILESCc1ccc2sc(NC(=O)COc3ccccc3[N+](=O)[O-])nc2c1C
InChIInChI=1S/C17H15N3O4S/c1-10-7-8-14-16(11(10)2)19-17(25-14)18-15(21)9-24-13-6-4-3-5-12(13)20(22)23/h3-8H,9H2,1-2H3,(H,18,19,21)
InChIKeyNWWHKESNJCQFSZ-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.84
Rot. Bonds5

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide (PubChem CID 19210100) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
PubChem CID19210100
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
SMILESCc1ccc2sc(NC(=O)COc3ccccc3[N+](=O)[O-])nc2c1C
InChIInChI=1S/C17H15N3O4S/c1-10-7-8-14-16(11(10)2)19-17(25-14)18-15(21)9-24-13-6-4-3-5-12(13)20(22)23/h3-8H,9H2,1-2H3,(H,18,19,21)
InChIKeyNWWHKESNJCQFSZ-UHFFFAOYSA-N
XLogP3.84
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
N-(4-methyl-1,3-thiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 2088036
ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 23969085
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 19210112
N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 25366906
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 17177227
2-(2-nitrophenoxy)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 26157880
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218417
N-(3-acetamido-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 134019256
N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7916665
2-(2-methyl-3-nitrophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 60518424

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide (CID 19210100) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide is Cc1ccc2sc(NC(=O)COc3ccccc3[N+](=O)[O-])nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is NWWHKESNJCQFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-10-7-8-14-16(11(10)2)19-17(25-14)18-15(21)9-24-13-6-4-3-5-12(13)20(22)23/h3-8H,9H2,1-2H3,(H,18,19,21).
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 357.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 19210100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).