N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide

C17H12N4O5S — CID 23764172

IUPACN-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
SMILESCc1nc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cs1
InChIInChI=1S/C17H12N4O5S/c1-10-18-16(9-27-10)11-2-4-13(5-3-11)19-17(22)12-6-14(20(23)24)8-15(7-12)21(25)26/h2-9H,1H3,(H,19,22)
InChIKeyPSQFAYTXRBOBLE-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.19
Rot. Bonds5

About N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide

N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide (PubChem CID 23764172) has the molecular formula C17H12N4O5S and a molecular weight of 384.37 g/mol. Its IUPAC name is N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
PubChem CID23764172
Molecular FormulaC17H12N4O5S
Molecular Weight384.37 g/mol
Exact Mass384.05
IUPAC NameN-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
SMILESCc1nc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cs1
InChIInChI=1S/C17H12N4O5S/c1-10-18-16(9-27-10)11-2-4-13(5-3-11)19-17(22)12-6-14(20(23)24)8-15(7-12)21(25)26/h2-9H,1H3,(H,19,22)
InChIKeyPSQFAYTXRBOBLE-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

4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 108727304
4-acetamido-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167057
3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492904
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
4-iodo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167049
4-(dimethylamino)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727305
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610
3-methoxy-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 737892
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide
CID 16745797
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 8533850
N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide
CID 4527417
1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea
CID 55698741

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide (CID 23764172) is N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide is Cc1nc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cs1.
What is the InChIKey of N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is PSQFAYTXRBOBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5S/c1-10-18-16(9-27-10)11-2-4-13(5-3-11)19-17(22)12-6-14(20(23)24)8-15(7-12)21(25)26/h2-9H,1H3,(H,19,22).
What are the key properties of N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide?
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-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-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 23764172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).