6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

C20H15ClN4O3S2 — CID 154858741

IUPAC6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
SMILESN#CCc1ccc(OCc2ccccc2NS(=O)(=O)c2c(Cl)nc3sccn23)cc1
InChIInChI=1S/C20H15ClN4O3S2/c21-18-19(25-11-12-29-20(25)23-18)30(26,27)24-17-4-2-1-3-15(17)13-28-16-7-5-14(6-8-16)9-10-22/h1-8,11-12,24H,9,13H2
InChIKeyCGDDTRDRQLODAA-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.50
Rot. Bonds7

About 6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide (PubChem CID 154858741) has the molecular formula C20H15ClN4O3S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
PubChem CID154858741
Molecular FormulaC20H15ClN4O3S2
Molecular Weight458.95 g/mol
Exact Mass458.03
IUPAC Name6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
SMILESN#CCc1ccc(OCc2ccccc2NS(=O)(=O)c2c(Cl)nc3sccn23)cc1
InChIInChI=1S/C20H15ClN4O3S2/c21-18-19(25-11-12-29-20(25)23-18)30(26,27)24-17-4-2-1-3-15(17)13-28-16-7-5-14(6-8-16)9-10-22/h1-8,11-12,24H,9,13H2
InChIKeyCGDDTRDRQLODAA-UHFFFAOYSA-N
XLogP4.50
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The IUPAC name of 6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide (CID 154858741) is 6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide.
What is the SMILES notation for 6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The canonical SMILES for 6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide is N#CCc1ccc(OCc2ccccc2NS(=O)(=O)c2c(Cl)nc3sccn23)cc1.
What is the InChIKey of 6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The InChIKey is CGDDTRDRQLODAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S2/c21-18-19(25-11-12-29-20(25)23-18)30(26,27)24-17-4-2-1-3-15(17)13-28-16-7-5-14(6-8-16)9-10-22/h1-8,11-12,24H,9,13H2.
What are the key properties of 6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide has a molecular weight of 458.95 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide is sourced from PubChem (CID 154858741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).