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

C24H21FN6O3S2 — CID 138607220

IUPAC4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIInChI=1S/C24H21FN6O3S2/c25-17-5-7-19(8-6-17)36(33,34)28-11-2-10-26-23-27-12-9-20(29-23)22-21(16-3-1-4-18(32)15-16)30-24-31(22)13-14-35-24/h1,3-9,12-15,28,32H,2,10-11H2,(H,26,27,29)
InChIKeyPORCJONFOOECRV-UHFFFAOYSA-N
MW524.60 g/mol
LogP4.14
Rot. Bonds9

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

4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 138607220) has the molecular formula C24H21FN6O3S2 and a molecular weight of 524.60 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID138607220
Molecular FormulaC24H21FN6O3S2
Molecular Weight524.60 g/mol
Exact Mass524.11
IUPAC Name4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIInChI=1S/C24H21FN6O3S2/c25-17-5-7-19(8-6-17)36(33,34)28-11-2-10-26-23-27-12-9-20(29-23)22-21(16-3-1-4-18(32)15-16)30-24-31(22)13-14-35-24/h1,3-9,12-15,28,32H,2,10-11H2,(H,26,27,29)
InChIKeyPORCJONFOOECRV-UHFFFAOYSA-N
XLogP4.14
TPSA121.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 54.14
H-Bond Donors ≤ 53
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 4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 138607220) is 4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is PORCJONFOOECRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S2/c25-17-5-7-19(8-6-17)36(33,34)28-11-2-10-26-23-27-12-9-20(29-23)22-21(16-3-1-4-18(32)15-16)30-24-31(22)13-14-35-24/h1,3-9,12-15,28,32H,2,10-11H2,(H,26,27,29).
What are the key properties of 4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 524.60 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 138607220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).