3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C24H21FN6O3S2 — CID 138607165

IUPAC3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIInChI=1S/C24H21FN6O3S2/c1-34-18-6-2-4-16(14-18)21-22(31-12-13-35-24(31)30-21)20-8-9-26-23(29-20)27-10-11-28-36(32,33)19-7-3-5-17(25)15-19/h2-9,12-15,28H,10-11H2,1H3,(H,26,27,29)
InChIKeyDJZKPRJFGZDXFE-UHFFFAOYSA-N
MW524.60 g/mol
LogP4.06
Rot. Bonds9

About 3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 138607165) has the molecular formula C24H21FN6O3S2 and a molecular weight of 524.60 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID138607165
Molecular FormulaC24H21FN6O3S2
Molecular Weight524.60 g/mol
Exact Mass524.11
IUPAC Name3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIInChI=1S/C24H21FN6O3S2/c1-34-18-6-2-4-16(14-18)21-22(31-12-13-35-24(31)30-21)20-8-9-26-23(29-20)27-10-11-28-36(32,33)19-7-3-5-17(25)15-19/h2-9,12-15,28H,10-11H2,1H3,(H,26,27,29)
InChIKeyDJZKPRJFGZDXFE-UHFFFAOYSA-N
XLogP4.06
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 138607165) is 3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3cccc(F)c3)n2)c1.
What is the InChIKey of 3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is DJZKPRJFGZDXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S2/c1-34-18-6-2-4-16(14-18)21-22(31-12-13-35-24(31)30-21)20-8-9-26-23(29-20)27-10-11-28-36(32,33)19-7-3-5-17(25)15-19/h2-9,12-15,28H,10-11H2,1H3,(H,26,27,29).
What are the key properties of 3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 524.60 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 138607165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).