(2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate

C17H13N3O4S — CID 4528351

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4S/c18-14-7-6-12(8-15(14)20(22)23)17(21)24-9-13-10-25-16(19-13)11-4-2-1-3-5-11/h1-8,10H,9,18H2
InChIKeyXLLHIBRWILCWGU-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.66
Rot. Bonds5

About (2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate (PubChem CID 4528351) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate
PubChem CID4528351
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4S/c18-14-7-6-12(8-15(14)20(22)23)17(21)24-9-13-10-25-16(19-13)11-4-2-1-3-5-11/h1-8,10H,9,18H2
InChIKeyXLLHIBRWILCWGU-UHFFFAOYSA-N
XLogP3.66
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-({2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl}amino)-3-nitrobenzenecarboxylate
CID 3762795
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 24819871
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate
CID 25162704
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3683274
2-(4-Methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
CID 4081226
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7650558
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 7650976
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678804
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-3-nitrobenzoate
CID 7768174
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7775197
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813743
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate
CID 7834961

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate (CID 4528351) is (2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate?
The InChIKey is XLLHIBRWILCWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c18-14-7-6-12(8-15(14)20(22)23)17(21)24-9-13-10-25-16(19-13)11-4-2-1-3-5-11/h1-8,10H,9,18H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate has a molecular weight of 355.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 4528351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).