2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole

C19H18N6O2S2 — CID 141275713

IUPAC2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole
SMILESc1c[nH]c(C2(c3ccn[nH]3)C(c3ncc[nH]3)SC2(OC2CCO2)c2nccs2)c1
InChIInChI=1S/C19H18N6O2S2/c1-2-12(20-5-1)18(13-3-6-24-25-13)15(16-21-7-8-22-16)29-19(18,17-23-9-11-28-17)27-14-4-10-26-14/h1-3,5-9,11,14-15,20H,4,10H2,(H,21,22)(H,24,25)
InChIKeyBBARYAIGVMZVGD-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.31
Rot. Bonds6

About 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole

2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole (PubChem CID 141275713) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole
PubChem CID141275713
Molecular FormulaC19H18N6O2S2
Molecular Weight426.53 g/mol
Exact Mass426.09
IUPAC Name2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole
SMILESc1c[nH]c(C2(c3ccn[nH]3)C(c3ncc[nH]3)SC2(OC2CCO2)c2nccs2)c1
InChIInChI=1S/C19H18N6O2S2/c1-2-12(20-5-1)18(13-3-6-24-25-13)15(16-21-7-8-22-16)29-19(18,17-23-9-11-28-17)27-14-4-10-26-14/h1-3,5-9,11,14-15,20H,4,10H2,(H,21,22)(H,24,25)
InChIKeyBBARYAIGVMZVGD-UHFFFAOYSA-N
XLogP3.31
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole with MolForge

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Related Compounds

4-(1,3-dihydropyrazol-2-yl)-2-(1H-imidazol-2-yl)-3-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)-1,2-oxazolidine
CID 140973705

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole?
The IUPAC name of 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole (CID 141275713) is 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole is c1c[nH]c(C2(c3ccn[nH]3)C(c3ncc[nH]3)SC2(OC2CCO2)c2nccs2)c1.
What is the InChIKey of 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole?
The InChIKey is BBARYAIGVMZVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-2-12(20-5-1)18(13-3-6-24-25-13)15(16-21-7-8-22-16)29-19(18,17-23-9-11-28-17)27-14-4-10-26-14/h1-3,5-9,11,14-15,20H,4,10H2,(H,21,22)(H,24,25).
What are the key properties of 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole?
2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole has a molecular weight of 426.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-2-yl)-2-(oxetan-2-yloxy)-3-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)thietan-2-yl]-1,3-thiazole is sourced from PubChem (CID 141275713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).