N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide

C19H17N3O4S — CID 19177611

IUPACN-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc1
InChIInChI=1S/C19H17N3O4S/c1-3-26-15-7-4-13(5-8-15)16-11-27-19(20-16)21-18(23)14-6-9-17(22(24)25)12(2)10-14/h4-11H,3H2,1-2H3,(H,20,21,23)
InChIKeyVWHPDEZOIPSSRO-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.68
Rot. Bonds6

About N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide

N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide (PubChem CID 19177611) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
PubChem CID19177611
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc1
InChIInChI=1S/C19H17N3O4S/c1-3-26-15-7-4-13(5-8-15)16-11-27-19(20-16)21-18(23)14-6-9-17(22(24)25)12(2)10-14/h4-11H,3H2,1-2H3,(H,20,21,23)
InChIKeyVWHPDEZOIPSSRO-UHFFFAOYSA-N
XLogP4.68
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.68
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-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 4592752
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
4-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19173152
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
4-ethoxy-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4610723
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 39038251
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4,6-dimethylpyridine-2-carboxamide
CID 19224419
4-ethoxy-3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8747783
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406670
2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 4300165

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide (CID 19177611) is N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide is CCOc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc1.
What is the InChIKey of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is VWHPDEZOIPSSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-3-26-15-7-4-13(5-8-15)16-11-27-19(20-16)21-18(23)14-6-9-17(22(24)25)12(2)10-14/h4-11H,3H2,1-2H3,(H,20,21,23).
What are the key properties of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 383.43 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 19177611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).