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

C19H16N4O5S — CID 4189184

IUPACN-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide
SMILESCCc1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)nc1-c1ccccc1
InChIInChI=1S/C19H16N4O5S/c1-3-16-17(12-7-5-4-6-8-12)20-19(29-16)21-18(24)14-9-13(22(25)26)10-15(11(14)2)23(27)28/h4-10H,3H2,1-2H3,(H,20,21,24)
InChIKeyFGBHRJPIGHTMLS-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.75
Rot. Bonds6

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

N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide (PubChem CID 4189184) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide
PubChem CID4189184
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC NameN-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide
SMILESCCc1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)nc1-c1ccccc1
InChIInChI=1S/C19H16N4O5S/c1-3-16-17(12-7-5-4-6-8-12)20-19(29-16)21-18(24)14-9-13(22(25)26)10-15(11(14)2)23(27)28/h4-10H,3H2,1-2H3,(H,20,21,24)
InChIKeyFGBHRJPIGHTMLS-UHFFFAOYSA-N
XLogP4.75
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.75
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'}

Analyze N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
CID 19226732
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4285896
ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 4261500
ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 60596676
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide
CID 3636527
N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
CID 3512224
N-(2-bromophenyl)-2-methyl-3,5-dinitrobenzamide
CID 3296693
ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065546
N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide
CID 108748287
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 19226508
N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide
CID 17256776
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide (CID 4189184) is N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide is CCc1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)nc1-c1ccccc1.
What is the InChIKey of N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide?
The InChIKey is FGBHRJPIGHTMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-3-16-17(12-7-5-4-6-8-12)20-19(29-16)21-18(24)14-9-13(22(25)26)10-15(11(14)2)23(27)28/h4-10H,3H2,1-2H3,(H,20,21,24).
What are the key properties of N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide?
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide has a molecular weight of 412.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 4189184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).