acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine

C44H49BrF2N6O6S2 — CID 162278431

About acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine

acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine (PubChem CID 162278431) has the molecular formula C44H49BrF2N6O6S2 and a molecular weight of 939.95 g/mol. Its IUPAC name is acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine.

Molecular Properties

• Compound Name: acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine
• PubChem CID: 162278431
• Molecular Formula: C44H49BrF2N6O6S2
• Molecular Weight: 939.95 g/mol
• Exact Mass: 938.23
• IUPAC Name: acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine
• SMILES: CC(=O)O.Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)sc1C(=O)c1cccc(F)c1.O=C(CBr)c1cccc(F)c1.S=Nc1ccc(OCCN2CCCC2)cc1
• InChI: InChI=1S/C22H23FN4O2S.C12H16N2OS.C8H6BrFO.C2H4O2/c23-16-5-3-4-15(14-16)19(28)20-21(24)26-22(30-20)25-17-6-8-18(9-7-17)29-13-12-27-10-1-2-11-27;16-13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14;9-5-8(11)6-2-1-3-7(10)4-6;1-2(3)4/h3-9,14H,1-2,10-13,24H2,(H,25,26);3-6H,1-2,7-10H2;1-4H,5H2;1H3,(H,3,4)
• InChIKey: XZVAKIZBJIPXTB-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 159.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.95
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine?

The IUPAC name of acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine (CID 162278431) is acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine.

What is the SMILES notation for acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine?

The canonical SMILES for acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine is CC(=O)O.Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)sc1C(=O)c1cccc(F)c1.O=C(CBr)c1cccc(F)c1.S=Nc1ccc(OCCN2CCCC2)cc1.

What is the InChIKey of acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine?

The InChIKey is XZVAKIZBJIPXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S.C12H16N2OS.C8H6BrFO.C2H4O2/c23-16-5-3-4-15(14-16)19(28)20-21(24)26-22(30-20)25-17-6-8-18(9-7-17)29-13-12-27-10-1-2-11-27;16-13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14;9-5-8(11)6-2-1-3-7(10)4-6;1-2(3)4/h3-9,14H,1-2,10-13,24H2,(H,25,26);3-6H,1-2,7-10H2;1-4H,5H2;1H3,(H,3,4).

What are the key properties of acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine?

acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine has a molecular weight of 939.95 g/mol, XLogP of 9.33, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 162278431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).