[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate

C18H14N4O5S — CID 23831503

IUPAC[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
SMILESNc1cccc(C(=O)OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C18H14N4O5S/c19-13-5-1-4-12(7-13)17(24)27-9-16(23)21-18-20-15(10-28-18)11-3-2-6-14(8-11)22(25)26/h1-8,10H,9,19H2,(H,20,21,23)
InChIKeyBNCJOLUFBQPEAB-UHFFFAOYSA-N
MW398.40 g/mol
LogP3.10
Rot. Bonds6

About [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate (PubChem CID 23831503) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate.

Molecular Properties

Compound Name[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
PubChem CID23831503
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC Name[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
SMILESNc1cccc(C(=O)OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C18H14N4O5S/c19-13-5-1-4-12(7-13)17(24)27-9-16(23)21-18-20-15(10-28-18)11-3-2-6-14(8-11)22(25)26/h1-8,10H,9,19H2,(H,20,21,23)
InChIKeyBNCJOLUFBQPEAB-UHFFFAOYSA-N
XLogP3.10
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2123578
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2393176
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
2-(3-bromophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178734
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16797481
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 23796596
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509
2-(3-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532810
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 19178918

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate?
The IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate (CID 23831503) is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate.
What is the SMILES notation for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate?
The canonical SMILES for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate is Nc1cccc(C(=O)OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.
What is the InChIKey of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate?
The InChIKey is BNCJOLUFBQPEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c19-13-5-1-4-12(7-13)17(24)27-9-16(23)21-18-20-15(10-28-18)11-3-2-6-14(8-11)22(25)26/h1-8,10H,9,19H2,(H,20,21,23).
What are the key properties of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate?
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate has a molecular weight of 398.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate is sourced from PubChem (CID 23831503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).