[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate

C16H13ClFN5O3 — CID 174464419

IUPAC[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)Oc1ccc2nc(Nc3ccccc3Cl)oc2c1F
InChIInChI=1S/C16H13ClFN5O3/c17-8-3-1-2-4-9(8)22-16-23-10-5-6-11(13(18)14(10)26-16)25-12(24)7-21-15(19)20/h1-6H,7H2,(H,22,23)(H4,19,20,21)
InChIKeyFUIBYSDIIMJZOU-UHFFFAOYSA-N
MW377.76 g/mol
LogP2.54
Rot. Bonds5

About [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate

[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate (PubChem CID 174464419) has the molecular formula C16H13ClFN5O3 and a molecular weight of 377.76 g/mol. Its IUPAC name is [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate
PubChem CID174464419
Molecular FormulaC16H13ClFN5O3
Molecular Weight377.76 g/mol
Exact Mass377.07
IUPAC Name[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)Oc1ccc2nc(Nc3ccccc3Cl)oc2c1F
InChIInChI=1S/C16H13ClFN5O3/c17-8-3-1-2-4-9(8)22-16-23-10-5-6-11(13(18)14(10)26-16)25-12(24)7-21-15(19)20/h1-6H,7H2,(H,22,23)(H4,19,20,21)
InChIKeyFUIBYSDIIMJZOU-UHFFFAOYSA-N
XLogP2.54
TPSA128.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate?
The IUPAC name of [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate (CID 174464419) is [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate?
The canonical SMILES for [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate is NC(N)=NCC(=O)Oc1ccc2nc(Nc3ccccc3Cl)oc2c1F.
What is the InChIKey of [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate?
The InChIKey is FUIBYSDIIMJZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O3/c17-8-3-1-2-4-9(8)22-16-23-10-5-6-11(13(18)14(10)26-16)25-12(24)7-21-15(19)20/h1-6H,7H2,(H,22,23)(H4,19,20,21).
What are the key properties of [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate?
[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate has a molecular weight of 377.76 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl] 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 174464419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).