[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

C20H15F2N3O6S — CID 40834193

IUPAC[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C20H15F2N3O6S/c1-11(31-18(26)9-30-17-5-3-2-4-16(17)25(28)29)19(27)24-20-23-15(10-32-20)12-6-7-13(21)14(22)8-12/h2-8,10-11H,9H2,1H3,(H,23,24,27)/t11-/m1/s1
InChIKeyDEGGSFXYTZIIJV-LLVKDONJSA-N
MW463.42 g/mol
LogP3.95
Rot. Bonds8

About [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 40834193) has the molecular formula C20H15F2N3O6S and a molecular weight of 463.42 g/mol. Its IUPAC name is [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
PubChem CID40834193
Molecular FormulaC20H15F2N3O6S
Molecular Weight463.42 g/mol
Exact Mass463.06
IUPAC Name[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C20H15F2N3O6S/c1-11(31-18(26)9-30-17-5-3-2-4-16(17)25(28)29)19(27)24-20-23-15(10-32-20)12-6-7-13(21)14(22)8-12/h2-8,10-11H,9H2,1H3,(H,23,24,27)/t11-/m1/s1
InChIKeyDEGGSFXYTZIIJV-LLVKDONJSA-N
XLogP3.95
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
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'}

Analyze [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 41259189
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 7775931
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] propanoate
CID 7851224
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 55311068
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pentanoate
CID 7790378
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
[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] 2-[(2-fluorobenzoyl)amino]acetate
CID 46789309
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 9140232
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 4848684
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate
CID 16796710
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890199

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (CID 40834193) is [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is C[C@@H](OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is DEGGSFXYTZIIJV-LLVKDONJSA-N. The full InChI is InChI=1S/C20H15F2N3O6S/c1-11(31-18(26)9-30-17-5-3-2-4-16(17)25(28)29)19(27)24-20-23-15(10-32-20)12-6-7-13(21)14(22)8-12/h2-8,10-11H,9H2,1H3,(H,23,24,27)/t11-/m1/s1.
What are the key properties of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 463.42 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 40834193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).