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

C24H22N6O3S2 — CID 138607201

IUPACN-[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)c1ccccc1
InChIInChI=1S/C24H22N6O3S2/c31-18-7-4-6-17(16-18)21-22(30-14-15-34-24(30)29-21)20-10-13-26-23(28-20)25-11-5-12-27-35(32,33)19-8-2-1-3-9-19/h1-4,6-10,13-16,27,31H,5,11-12H2,(H,25,26,28)
InChIKeyMRLQKSQBLOFNLZ-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.01
Rot. Bonds9

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

N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 138607201) has the molecular formula C24H22N6O3S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID138607201
Molecular FormulaC24H22N6O3S2
Molecular Weight506.61 g/mol
Exact Mass506.12
IUPAC NameN-[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)c1ccccc1
InChIInChI=1S/C24H22N6O3S2/c31-18-7-4-6-17(16-18)21-22(30-14-15-34-24(30)29-21)20-10-13-26-23(28-20)25-11-5-12-27-35(32,33)19-8-2-1-3-9-19/h1-4,6-10,13-16,27,31H,5,11-12H2,(H,25,26,28)
InChIKeyMRLQKSQBLOFNLZ-UHFFFAOYSA-N
XLogP4.01
TPSA121.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.01
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 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 N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 138607201) is 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 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 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)c1ccccc1.
What is the InChIKey of N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is MRLQKSQBLOFNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S2/c31-18-7-4-6-17(16-18)21-22(30-14-15-34-24(30)29-21)20-10-13-26-23(28-20)25-11-5-12-27-35(32,33)19-8-2-1-3-9-19/h1-4,6-10,13-16,27,31H,5,11-12H2,(H,25,26,28).
What are the key properties of N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
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 506.61 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 138607201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).