2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C17H12N4O5S — CID 60594278

IUPAC2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H12N4O5S/c1-10-5-6-13(21(25)26)8-14(10)16(22)19-17-18-15(9-27-17)11-3-2-4-12(7-11)20(23)24/h2-9H,1H3,(H,18,19,22)
InChIKeyABGGBSMXRVQTOU-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.19
Rot. Bonds5

About 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 60594278) has the molecular formula C17H12N4O5S and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID60594278
Molecular FormulaC17H12N4O5S
Molecular Weight384.37 g/mol
Exact Mass384.05
IUPAC Name2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H12N4O5S/c1-10-5-6-13(21(25)26)8-14(10)16(22)19-17-18-15(9-27-17)11-3-2-4-12(7-11)20(23)24/h2-9H,1H3,(H,18,19,22)
InChIKeyABGGBSMXRVQTOU-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

2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 3110581
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 7295253
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 16804300
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856474
2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 4310552
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzamide
CID 32622565
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 60594278) is 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is ABGGBSMXRVQTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5S/c1-10-5-6-13(21(25)26)8-14(10)16(22)19-17-18-15(9-27-17)11-3-2-4-12(7-11)20(23)24/h2-9H,1H3,(H,18,19,22).
What are the key properties of 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide 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 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 60594278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).