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

C19H17N3O3S — CID 78891113

IUPAC2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide
SMILESCc1cccc(-c2nc(CC(=O)NCc3ccccc3[N+](=O)[O-])cs2)c1
InChIInChI=1S/C19H17N3O3S/c1-13-5-4-7-14(9-13)19-21-16(12-26-19)10-18(23)20-11-15-6-2-3-8-17(15)22(24)25/h2-9,12H,10-11H2,1H3,(H,20,23)
InChIKeyADOXNWGVNSLHFN-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.89
Rot. Bonds6

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

2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide (PubChem CID 78891113) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide
PubChem CID78891113
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide
SMILESCc1cccc(-c2nc(CC(=O)NCc3ccccc3[N+](=O)[O-])cs2)c1
InChIInChI=1S/C19H17N3O3S/c1-13-5-4-7-14(9-13)19-21-16(12-26-19)10-18(23)20-11-15-6-2-3-8-17(15)22(24)25/h2-9,12H,10-11H2,1H3,(H,20,23)
InChIKeyADOXNWGVNSLHFN-UHFFFAOYSA-N
XLogP3.89
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide
CID 55798951
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 41276962
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9488944
N-[2-(ethylamino)ethyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 119509228
N-(3-aminobutyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119499385
N-cyclopropyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 17438306
N-(3-amino-2-methylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 119995232
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 36607705
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24647124
methyl 6-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]hexanoate
CID 31840507
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370077

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide (CID 78891113) is 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide is Cc1cccc(-c2nc(CC(=O)NCc3ccccc3[N+](=O)[O-])cs2)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide?
The InChIKey is ADOXNWGVNSLHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-13-5-4-7-14(9-13)19-21-16(12-26-19)10-18(23)20-11-15-6-2-3-8-17(15)22(24)25/h2-9,12H,10-11H2,1H3,(H,20,23).
What are the key properties of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide?
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide has a molecular weight of 367.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 78891113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).