N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide

C20H18ClN3O3S — CID 7518009

IUPACN-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C20H18ClN3O3S/c1-12-16(4-3-5-17(12)24(26)27)19(25)22-11-10-18-13(2)23-20(28-18)14-6-8-15(21)9-7-14/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyYYDHIFDQLNJHPX-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.96
Rot. Bonds6

About N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide

N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 7518009) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide
PubChem CID7518009
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC NameN-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C20H18ClN3O3S/c1-12-16(4-3-5-17(12)24(26)27)19(25)22-11-10-18-13(2)23-20(28-18)14-6-8-15(21)9-7-14/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyYYDHIFDQLNJHPX-UHFFFAOYSA-N
XLogP4.96
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.96
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

N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dimethoxybenzamide
CID 7503044
2-fluoro-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzamide
CID 7503026
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
CID 7518028
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 7517999
3-chloro-N-[2-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]benzamide
CID 7207716
4-chloro-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]benzamide
CID 7222771
N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methylbenzamide
CID 7503031
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 7518001
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-ethoxyacetamide
CID 7518024
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 7518044
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide
CID 20965668
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide (CID 7518009) is N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide is Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is YYDHIFDQLNJHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-12-16(4-3-5-17(12)24(26)27)19(25)22-11-10-18-13(2)23-20(28-18)14-6-8-15(21)9-7-14/h3-9H,10-11H2,1-2H3,(H,22,25).
What are the key properties of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide?
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 415.90 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 7518009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).