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

C24H22N6O3S2 — CID 138607224

IUPACN-[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)c3ccccc3)n2)c1
InChIInChI=1S/C24H22N6O3S2/c1-33-18-7-5-6-17(16-18)21-22(30-14-15-34-24(30)29-21)20-10-11-25-23(28-20)26-12-13-27-35(31,32)19-8-3-2-4-9-19/h2-11,14-16,27H,12-13H2,1H3,(H,25,26,28)
InChIKeyGHEKKLAAPQPHPZ-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.92
Rot. Bonds9

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

N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 138607224) has the molecular formula C24H22N6O3S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID138607224
Molecular FormulaC24H22N6O3S2
Molecular Weight506.61 g/mol
Exact Mass506.12
IUPAC NameN-[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)c3ccccc3)n2)c1
InChIInChI=1S/C24H22N6O3S2/c1-33-18-7-5-6-17(16-18)21-22(30-14-15-34-24(30)29-21)20-10-11-25-23(28-20)26-12-13-27-35(31,32)19-8-3-2-4-9-19/h2-11,14-16,27H,12-13H2,1H3,(H,25,26,28)
InChIKeyGHEKKLAAPQPHPZ-UHFFFAOYSA-N
XLogP3.92
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.92
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 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 N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 138607224) is 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 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 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)c3ccccc3)n2)c1.
What is the InChIKey of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is GHEKKLAAPQPHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S2/c1-33-18-7-5-6-17(16-18)21-22(30-14-15-34-24(30)29-21)20-10-11-25-23(28-20)26-12-13-27-35(31,32)19-8-3-2-4-9-19/h2-11,14-16,27H,12-13H2,1H3,(H,25,26,28).
What are the key properties of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
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 506.61 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 138607224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).