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

C21H17FN4O6S — CID 46789309

IUPAC[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccccc1F)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H17FN4O6S/c1-12(32-18(27)10-23-20(29)15-7-2-3-8-16(15)22)19(28)25-21-24-17(11-33-21)13-5-4-6-14(9-13)26(30)31/h2-9,11-12H,10H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyLCGDKGCNWAXBMU-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.16
Rot. Bonds8

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

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate (PubChem CID 46789309) has the molecular formula C21H17FN4O6S and a molecular weight of 472.45 g/mol. Its IUPAC name is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
PubChem CID46789309
Molecular FormulaC21H17FN4O6S
Molecular Weight472.45 g/mol
Exact Mass472.09
IUPAC Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccccc1F)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H17FN4O6S/c1-12(32-18(27)10-23-20(29)15-7-2-3-8-16(15)22)19(28)25-21-24-17(11-33-21)13-5-4-6-14(9-13)26(30)31/h2-9,11-12H,10H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyLCGDKGCNWAXBMU-UHFFFAOYSA-N
XLogP3.16
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[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] 3,4-difluorobenzoate
CID 43029888
[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] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 46811523
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3590178
2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819
[(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
[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
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 40956565

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-fluorobenzoyl)amino]acetate?
The IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate (CID 46789309) is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate?
The canonical SMILES for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1ccccc1F)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-fluorobenzoyl)amino]acetate?
The InChIKey is LCGDKGCNWAXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O6S/c1-12(32-18(27)10-23-20(29)15-7-2-3-8-16(15)22)19(28)25-21-24-17(11-33-21)13-5-4-6-14(9-13)26(30)31/h2-9,11-12H,10H2,1H3,(H,23,29)(H,24,25,28).
What are the key properties of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate?
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate has a molecular weight of 472.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 46789309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).