2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C23H17N3O5S — CID 34743808

IUPAC2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4C=O)cc3)sc2c1
InChIInChI=1S/C23H17N3O5S/c1-14-2-8-19-21(10-14)32-23(25-19)15-3-5-17(6-4-15)24-22(28)13-31-20-9-7-18(26(29)30)11-16(20)12-27/h2-12H,13H2,1H3,(H,24,28)
InChIKeyMGSSDBXOAVJDLQ-UHFFFAOYSA-N
MW447.47 g/mol
LogP5.01
Rot. Bonds7

About 2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 34743808) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID34743808
Molecular FormulaC23H17N3O5S
Molecular Weight447.47 g/mol
Exact Mass447.09
IUPAC Name2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4C=O)cc3)sc2c1
InChIInChI=1S/C23H17N3O5S/c1-14-2-8-19-21(10-14)32-23(25-19)15-3-5-17(6-4-15)24-22(28)13-31-20-9-7-18(26(29)30)11-16(20)12-27/h2-12H,13H2,1H3,(H,24,28)
InChIKeyMGSSDBXOAVJDLQ-UHFFFAOYSA-N
XLogP5.01
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
4-[[2-(2-formyl-4-nitrophenoxy)acetyl]amino]-N-methylbenzamide
CID 27972767
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2357414
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521216
cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020618
N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808920
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate
CID 8625558
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 34743808) is 2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4C=O)cc3)sc2c1.
What is the InChIKey of 2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is MGSSDBXOAVJDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S/c1-14-2-8-19-21(10-14)32-23(25-19)15-3-5-17(6-4-15)24-22(28)13-31-20-9-7-18(26(29)30)11-16(20)12-27/h2-12H,13H2,1H3,(H,24,28).
What are the key properties of 2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 447.47 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 34743808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).