[2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

C18H15N3O6S — CID 8518807

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESO=C(COC(=O)COCc1nc2ccccc2s1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O6S/c22-16(19-12-5-1-3-7-14(12)21(24)25)9-27-18(23)11-26-10-17-20-13-6-2-4-8-15(13)28-17/h1-8H,9-11H2,(H,19,22)
InChIKeyFALQMNAPRXYTKH-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.90
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (PubChem CID 8518807) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
PubChem CID8518807
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESO=C(COC(=O)COCc1nc2ccccc2s1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O6S/c22-16(19-12-5-1-3-7-14(12)21(24)25)9-27-18(23)11-26-10-17-20-13-6-2-4-8-15(13)28-17/h1-8H,9-11H2,(H,19,22)
InChIKeyFALQMNAPRXYTKH-UHFFFAOYSA-N
XLogP2.90
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.90
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 [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)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

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518656
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4262340
[2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027218
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 35695274
[2-oxo-2-(propylamino)ethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8519188
[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518468
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate
CID 3929351
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23829287
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-sulfamoylphenyl)acetamide
CID 9035089
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3279276
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 4795769

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (CID 8518807) is [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is O=C(COC(=O)COCc1nc2ccccc2s1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The InChIKey is FALQMNAPRXYTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c22-16(19-12-5-1-3-7-14(12)21(24)25)9-27-18(23)11-26-10-17-20-13-6-2-4-8-15(13)28-17/h1-8H,9-11H2,(H,19,22).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate has a molecular weight of 401.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is sourced from PubChem (CID 8518807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).