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

C20H17N3O5S — CID 60596676

IUPACethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2C)nc1-c1ccccc1
InChIInChI=1S/C20H17N3O5S/c1-3-28-19(25)17-16(13-7-5-4-6-8-13)21-20(29-17)22-18(24)15-11-14(23(26)27)10-9-12(15)2/h4-11H,3H2,1-2H3,(H,21,22,24)
InChIKeyBGWIOWOSEBJQMW-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.46
Rot. Bonds6

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

ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 60596676) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID60596676
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Nameethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2C)nc1-c1ccccc1
InChIInChI=1S/C20H17N3O5S/c1-3-28-19(25)17-16(13-7-5-4-6-8-13)21-20(29-17)22-18(24)15-11-14(23(26)27)10-9-12(15)2/h4-11H,3H2,1-2H3,(H,21,22,24)
InChIKeyBGWIOWOSEBJQMW-UHFFFAOYSA-N
XLogP4.46
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.46
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

ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 4261500
ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18288204
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
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 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566735
ethyl 2-[(4-methylsulfanylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7565328
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 60596676) is ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2C)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is BGWIOWOSEBJQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-3-28-19(25)17-16(13-7-5-4-6-8-13)21-20(29-17)22-18(24)15-11-14(23(26)27)10-9-12(15)2/h4-11H,3H2,1-2H3,(H,21,22,24).
What are the key properties of ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60596676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).