4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C24H20BrFN6O2S2 — CID 155927469

IUPAC4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Br)cc1
InChIInChI=1S/C24H20BrFN6O2S2/c25-17-5-7-19(8-6-17)36(33,34)29-11-2-10-27-23-28-12-9-20(30-23)22-21(16-3-1-4-18(26)15-16)31-24-32(22)13-14-35-24/h1,3-9,12-15,29H,2,10-11H2,(H,27,28,30)
InChIKeyBNXCJALWTRAHMA-UHFFFAOYSA-N
MW587.50 g/mol
LogP5.20
Rot. Bonds9

About 4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 155927469) has the molecular formula C24H20BrFN6O2S2 and a molecular weight of 587.50 g/mol. Its IUPAC name is 4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID155927469
Molecular FormulaC24H20BrFN6O2S2
Molecular Weight587.50 g/mol
Exact Mass586.03
IUPAC Name4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Br)cc1
InChIInChI=1S/C24H20BrFN6O2S2/c25-17-5-7-19(8-6-17)36(33,34)29-11-2-10-27-23-28-12-9-20(30-23)22-21(16-3-1-4-18(26)15-16)31-24-32(22)13-14-35-24/h1,3-9,12-15,29H,2,10-11H2,(H,27,28,30)
InChIKeyBNXCJALWTRAHMA-UHFFFAOYSA-N
XLogP5.20
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 155927469) is 4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is BNXCJALWTRAHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN6O2S2/c25-17-5-7-19(8-6-17)36(33,34)29-11-2-10-27-23-28-12-9-20(30-23)22-21(16-3-1-4-18(26)15-16)31-24-32(22)13-14-35-24/h1,3-9,12-15,29H,2,10-11H2,(H,27,28,30).
What are the key properties of 4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 587.50 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 155927469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).