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

C44H49BrF2N6O8S2 — CID 162278430

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

acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine (PubChem CID 162278430) has the molecular formula C44H49BrF2N6O8S2 and a molecular weight of 971.94 g/mol. Its IUPAC name is acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)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-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine
• PubChem CID: 162278430
• Molecular Formula: C44H49BrF2N6O8S2
• Molecular Weight: 971.94 g/mol
• Exact Mass: 970.22
• IUPAC Name: acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine
• SMILES: CC(=O)O.Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)sc1C(=O)c1ccc(O)c(F)c1.O=C(CBr)c1ccc(O)c(F)c1.S=Nc1ccc(OCCN2CCCC2)cc1
• InChI: InChI=1S/C22H23FN4O3S.C12H16N2OS.C8H6BrFO2.C2H4O2/c23-17-13-14(3-8-18(17)28)19(29)20-21(24)26-22(31-20)25-15-4-6-16(7-5-15)30-12-11-27-9-1-2-10-27;16-13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14;9-4-8(12)5-1-2-7(11)6(10)3-5;1-2(3)4/h3-8,13,28H,1-2,9-12,24H2,(H,25,26);3-6H,1-2,7-10H2;1-3,11H,4H2;1H3,(H,3,4)
• InChIKey: PGXZGNOJPKRLGO-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 200.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.94
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)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-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine (CID 162278430) is acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)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-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)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-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine is CC(=O)O.Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)sc1C(=O)c1ccc(O)c(F)c1.O=C(CBr)c1ccc(O)c(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-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine?

The InChIKey is PGXZGNOJPKRLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S.C12H16N2OS.C8H6BrFO2.C2H4O2/c23-17-13-14(3-8-18(17)28)19(29)20-21(24)26-22(31-20)25-15-4-6-16(7-5-15)30-12-11-27-9-1-2-10-27;16-13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14;9-4-8(12)5-1-2-7(11)6(10)3-5;1-2(3)4/h3-8,13,28H,1-2,9-12,24H2,(H,25,26);3-6H,1-2,7-10H2;1-3,11H,4H2;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-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine?

acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine has a molecular weight of 971.94 g/mol, XLogP of 8.74, 15 rotatable bonds, 5 hydrogen bond donors, and 15 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-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 162278430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).