3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one

C10H9N3O3S — CID 55206367

IUPAC3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one
SMILESNc1ccc([N+](=O)[O-])cc1Cn1ccsc1=O
InChIInChI=1S/C10H9N3O3S/c11-9-2-1-8(13(15)16)5-7(9)6-12-3-4-17-10(12)14/h1-5H,6,11H2
InChIKeyXETSEVJBTLAMOK-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.45
Rot. Bonds3

About 3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one

3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one (PubChem CID 55206367) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one
PubChem CID55206367
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one
SMILESNc1ccc([N+](=O)[O-])cc1Cn1ccsc1=O
InChIInChI=1S/C10H9N3O3S/c11-9-2-1-8(13(15)16)5-7(9)6-12-3-4-17-10(12)14/h1-5H,6,11H2
InChIKeyXETSEVJBTLAMOK-UHFFFAOYSA-N
XLogP1.45
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62929272
3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one
CID 115669198
3-[(2-amino-4-fluorophenyl)methyl]-1,3-thiazol-2-one
CID 64769407
4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline
CID 62195239
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
4-nitro-2-propylaniline
CID 21492038
1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512707
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
3-[2-(2-nitrophenyl)ethyl]-1,3-thiazol-2-one
CID 116622699
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one (CID 55206367) is 3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one is Nc1ccc([N+](=O)[O-])cc1Cn1ccsc1=O.
What is the InChIKey of 3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one?
The InChIKey is XETSEVJBTLAMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c11-9-2-1-8(13(15)16)5-7(9)6-12-3-4-17-10(12)14/h1-5H,6,11H2.
What are the key properties of 3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one?
3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one has a molecular weight of 251.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 55206367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).