[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C21H16N4O7S — CID 42978319

IUPAC[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCC(OC(=O)Cn1c(=O)oc2ccccc21)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H16N4O7S/c1-12(31-18(26)10-24-16-7-2-3-8-17(16)32-21(24)28)19(27)23-20-22-15(11-33-20)13-5-4-6-14(9-13)25(29)30/h2-9,11-12H,10H2,1H3,(H,22,23,27)
InChIKeyFGBPRDAANRGMDA-UHFFFAOYSA-N
MW468.45 g/mol
LogP3.20
Rot. Bonds7

About [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 42978319) has the molecular formula C21H16N4O7S and a molecular weight of 468.45 g/mol. Its IUPAC name is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID42978319
Molecular FormulaC21H16N4O7S
Molecular Weight468.45 g/mol
Exact Mass468.07
IUPAC Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCC(OC(=O)Cn1c(=O)oc2ccccc21)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H16N4O7S/c1-12(31-18(26)10-24-16-7-2-3-8-17(16)32-21(24)28)19(27)23-20-22-15(11-33-20)13-5-4-6-14(9-13)25(29)30/h2-9,11-12H,10H2,1H3,(H,22,23,27)
InChIKeyFGBPRDAANRGMDA-UHFFFAOYSA-N
XLogP3.20
TPSA146.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 40956565
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695115
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 55311068
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate
CID 55509189
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 46789309
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 46811523
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 42982418
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3590178
[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 55318802
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 42978319) is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is CC(OC(=O)Cn1c(=O)oc2ccccc21)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is FGBPRDAANRGMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O7S/c1-12(31-18(26)10-24-16-7-2-3-8-17(16)32-21(24)28)19(27)23-20-22-15(11-33-20)13-5-4-6-14(9-13)25(29)30/h2-9,11-12H,10H2,1H3,(H,22,23,27).
What are the key properties of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 468.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 42978319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).