N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide

C16H13N3O4S — CID 43952137

IUPACN-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
SMILESCOc1cccc2sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C16H13N3O4S/c1-23-12-3-2-4-13-15(12)18-16(24-13)17-14(20)9-10-5-7-11(8-6-10)19(21)22/h2-8H,9H2,1H3,(H,17,18,20)
InChIKeyYKELWKVWJGKTDW-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.39
Rot. Bonds5

About N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide

N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide (PubChem CID 43952137) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
PubChem CID43952137
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC NameN-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
SMILESCOc1cccc2sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C16H13N3O4S/c1-23-12-3-2-4-13-15(12)18-16(24-13)17-14(20)9-10-5-7-11(8-6-10)19(21)22/h2-8H,9H2,1H3,(H,17,18,20)
InChIKeyYKELWKVWJGKTDW-UHFFFAOYSA-N
XLogP3.39
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.39
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

2-(4-acetamidophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 17415551
2-(3-fluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 51185209
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41145749
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 2799186
2-(4-methoxy-3-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16848036
2-(4-methoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 8719256
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
2-(2,6-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217838
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 7202719
N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 24564610
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide (CID 43952137) is N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide is COc1cccc2sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The InChIKey is YKELWKVWJGKTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-23-12-3-2-4-13-15(12)18-16(24-13)17-14(20)9-10-5-7-11(8-6-10)19(21)22/h2-8H,9H2,1H3,(H,17,18,20).
What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide has a molecular weight of 343.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43952137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).