N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide

C17H12N4O5S — CID 4091155

IUPACN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C17H12N4O5S/c1-10-2-4-11(5-3-10)14-9-27-17(18-14)19-16(22)13-7-6-12(20(23)24)8-15(13)21(25)26/h2-9H,1H3,(H,18,19,22)
InChIKeyRCUYDVSYSDYTJD-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.19
Rot. Bonds5

About N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide (PubChem CID 4091155) has the molecular formula C17H12N4O5S and a molecular weight of 384.37 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
PubChem CID4091155
Molecular FormulaC17H12N4O5S
Molecular Weight384.37 g/mol
Exact Mass384.05
IUPAC NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C17H12N4O5S/c1-10-2-4-11(5-3-10)14-9-27-17(18-14)19-16(22)13-7-6-12(20(23)24)8-15(13)21(25)26/h2-9H,1H3,(H,18,19,22)
InChIKeyRCUYDVSYSDYTJD-UHFFFAOYSA-N
XLogP4.19
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.19
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

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 3500120
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 24568671
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide
CID 3648030
4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 3407605
2-chloro-4-nitro-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3910759
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide
CID 60619782
2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 4310552

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?
The IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide (CID 4091155) is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide is Cc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?
The InChIKey is RCUYDVSYSDYTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5S/c1-10-2-4-11(5-3-10)14-9-27-17(18-14)19-16(22)13-7-6-12(20(23)24)8-15(13)21(25)26/h2-9H,1H3,(H,18,19,22).
What are the key properties of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide has a molecular weight of 384.37 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide is sourced from PubChem (CID 4091155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).