2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide

C19H17N3O5S — CID 51180014

IUPAC2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccc(-c2nc(CC(=O)Nc3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIInChI=1S/C19H17N3O5S/c1-26-16-7-6-12(8-17(16)27-2)19-21-14(11-28-19)10-18(23)20-13-4-3-5-15(9-13)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)
InChIKeySOXUQZDRKYRROT-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.92
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 51180014) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
PubChem CID51180014
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccc(-c2nc(CC(=O)Nc3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIInChI=1S/C19H17N3O5S/c1-26-16-7-6-12(8-17(16)27-2)19-21-14(11-28-19)10-18(23)20-13-4-3-5-15(9-13)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)
InChIKeySOXUQZDRKYRROT-UHFFFAOYSA-N
XLogP3.92
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.92
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'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 46401344
2-(2-methyl-1,3-thiazol-4-yl)-N-(3-nitrophenyl)acetamide
CID 19242160
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7900431
N-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-N-(3-nitrophenyl)acetamide
CID 16879164
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 4823927
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55407689
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129391
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 8001192
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 9250444
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methyl-2-pyridinyl)acetamide
CID 55450669
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 46807153

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide (CID 51180014) is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide is COc1ccc(-c2nc(CC(=O)Nc3cccc([N+](=O)[O-])c3)cs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is SOXUQZDRKYRROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-26-16-7-6-12(8-17(16)27-2)19-21-14(11-28-19)10-18(23)20-13-4-3-5-15(9-13)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,23).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide?
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 399.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 51180014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).