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

C23H20ClN7O2S2 — CID 162647819

IUPACN-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide
SMILESNc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C23H20ClN7O2S2/c24-16-4-6-18(7-5-16)35(32,33)28-11-10-27-22-26-9-8-19(29-22)21-20(15-2-1-3-17(25)14-15)30-23-31(21)12-13-34-23/h1-9,12-14,28H,10-11,25H2,(H,26,27,29)
InChIKeyKTQCSNBCRNDWHV-UHFFFAOYSA-N
MW526.05 g/mol
LogP4.15
Rot. Bonds8

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

N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide (PubChem CID 162647819) has the molecular formula C23H20ClN7O2S2 and a molecular weight of 526.05 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide
PubChem CID162647819
Molecular FormulaC23H20ClN7O2S2
Molecular Weight526.05 g/mol
Exact Mass525.08
IUPAC NameN-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide
SMILESNc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C23H20ClN7O2S2/c24-16-4-6-18(7-5-16)35(32,33)28-11-10-27-22-26-9-8-19(29-22)21-20(15-2-1-3-17(25)14-15)30-23-31(21)12-13-34-23/h1-9,12-14,28H,10-11,25H2,(H,26,27,29)
InChIKeyKTQCSNBCRNDWHV-UHFFFAOYSA-N
XLogP4.15
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.05
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide (CID 162647819) is N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide is Nc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide?
The InChIKey is KTQCSNBCRNDWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O2S2/c24-16-4-6-18(7-5-16)35(32,33)28-11-10-27-22-26-9-8-19(29-22)21-20(15-2-1-3-17(25)14-15)30-23-31(21)12-13-34-23/h1-9,12-14,28H,10-11,25H2,(H,26,27,29).
What are the key properties of N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide?
N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide has a molecular weight of 526.05 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 162647819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).