N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide

C13H17ClN6O2S2 — CID 59339433

IUPACN-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1c(Cl)nc2sccn12)N1CC(C)(C)C=N1
InChIInChI=1S/C13H17ClN6O2S2/c1-4-15-11(20-8-13(2,3)7-16-20)18-24(21,22)10-9(14)17-12-19(10)5-6-23-12/h5-7H,4,8H2,1-3H3,(H,15,18)
InChIKeyKJJMBUQOBMTMTQ-UHFFFAOYSA-N
MW388.91 g/mol
LogP2.03
Rot. Bonds3

About N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide

N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide (PubChem CID 59339433) has the molecular formula C13H17ClN6O2S2 and a molecular weight of 388.91 g/mol. Its IUPAC name is N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide
PubChem CID59339433
Molecular FormulaC13H17ClN6O2S2
Molecular Weight388.91 g/mol
Exact Mass388.05
IUPAC NameN-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1c(Cl)nc2sccn12)N1CC(C)(C)C=N1
InChIInChI=1S/C13H17ClN6O2S2/c1-4-15-11(20-8-13(2,3)7-16-20)18-24(21,22)10-9(14)17-12-19(10)5-6-23-12/h5-7H,4,8H2,1-3H3,(H,15,18)
InChIKeyKJJMBUQOBMTMTQ-UHFFFAOYSA-N
XLogP2.03
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.91
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide?
The IUPAC name of N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide (CID 59339433) is N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide.
What is the SMILES notation for N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide?
The canonical SMILES for N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1c(Cl)nc2sccn12)N1CC(C)(C)C=N1.
What is the InChIKey of N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide?
The InChIKey is KJJMBUQOBMTMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O2S2/c1-4-15-11(20-8-13(2,3)7-16-20)18-24(21,22)10-9(14)17-12-19(10)5-6-23-12/h5-7H,4,8H2,1-3H3,(H,15,18).
What are the key properties of N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide?
N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide has a molecular weight of 388.91 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide is sourced from PubChem (CID 59339433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).