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

C20H15N5O8S — CID 2123578

IUPAC[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C20H15N5O8S/c26-17(23-20-22-16(11-34-20)12-3-1-5-14(7-12)24(29)30)10-33-18(27)9-21-19(28)13-4-2-6-15(8-13)25(31)32/h1-8,11H,9-10H2,(H,21,28)(H,22,23,26)
InChIKeyTWSYETPJYWAOBD-UHFFFAOYSA-N
MW485.43 g/mol
LogP2.54
Rot. Bonds9

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

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 2123578) has the molecular formula C20H15N5O8S and a molecular weight of 485.43 g/mol. Its IUPAC name is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID2123578
Molecular FormulaC20H15N5O8S
Molecular Weight485.43 g/mol
Exact Mass485.06
IUPAC Name[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C20H15N5O8S/c26-17(23-20-22-16(11-34-20)12-3-1-5-14(7-12)24(29)30)10-33-18(27)9-21-19(28)13-4-2-6-15(8-13)25(31)32/h1-8,11H,9-10H2,(H,21,28)(H,22,23,26)
InChIKeyTWSYETPJYWAOBD-UHFFFAOYSA-N
XLogP2.54
TPSA183.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
CID 23831503
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2393176
N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 99148440
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7042872
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
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
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509
2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 2123578) is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is TWSYETPJYWAOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O8S/c26-17(23-20-22-16(11-34-20)12-3-1-5-14(7-12)24(29)30)10-33-18(27)9-21-19(28)13-4-2-6-15(8-13)25(31)32/h1-8,11H,9-10H2,(H,21,28)(H,22,23,26).
What are the key properties of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 485.43 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2123578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).