ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

C19H14N4O7S — CID 4261500

IUPACethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1
InChIInChI=1S/C19H14N4O7S/c1-2-30-18(25)16-15(11-6-4-3-5-7-11)20-19(31-16)21-17(24)13-9-8-12(22(26)27)10-14(13)23(28)29/h3-10H,2H2,1H3,(H,20,21,24)
InChIKeyLWCXIWHLPQZHIY-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.06
Rot. Bonds7

About ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 4261500) has the molecular formula C19H14N4O7S and a molecular weight of 442.41 g/mol. Its IUPAC name is ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID4261500
Molecular FormulaC19H14N4O7S
Molecular Weight442.41 g/mol
Exact Mass442.06
IUPAC Nameethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1
InChIInChI=1S/C19H14N4O7S/c1-2-30-18(25)16-15(11-6-4-3-5-7-11)20-19(31-16)21-17(24)13-9-8-12(22(26)27)10-14(13)23(28)29/h3-10H,2H2,1H3,(H,20,21,24)
InChIKeyLWCXIWHLPQZHIY-UHFFFAOYSA-N
XLogP4.06
TPSA154.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 60596676
ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18288204
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide
CID 3636527
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41028409
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methyl-3,5-dinitrobenzamide
CID 4189184
ethyl 2-[(2-methoxy-4-methylsulfanylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566700
ethyl 2-[(5-fluoro-2-methoxybenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55509740
ethyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2359088
ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065546
ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 4261500) is ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is LWCXIWHLPQZHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O7S/c1-2-30-18(25)16-15(11-6-4-3-5-7-11)20-19(31-16)21-17(24)13-9-8-12(22(26)27)10-14(13)23(28)29/h3-10H,2H2,1H3,(H,20,21,24).
What are the key properties of ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 442.41 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4261500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).