3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile

C11H9N3OS — CID 136988976

IUPAC3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile
SMILESN#CC1(c2csc(-c3cc[nH]c3)n2)COC1
InChIInChI=1S/C11H9N3OS/c12-5-11(6-15-7-11)9-4-16-10(14-9)8-1-2-13-3-8/h1-4,13H,6-7H2
InChIKeySSYXUHPXXPGDBV-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.93
Rot. Bonds2

About 3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile

3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile (PubChem CID 136988976) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile
PubChem CID136988976
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile
SMILESN#CC1(c2csc(-c3cc[nH]c3)n2)COC1
InChIInChI=1S/C11H9N3OS/c12-5-11(6-15-7-11)9-4-16-10(14-9)8-1-2-13-3-8/h1-4,13H,6-7H2
InChIKeySSYXUHPXXPGDBV-UHFFFAOYSA-N
XLogP1.93
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetan-3-yl]methanamine
CID 136988983
3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile
CID 136988714
1-(2-pyridin-4-yl-1,3-thiazol-4-yl)cyclobutane-1-carbonitrile
CID 116890963
1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile
CID 116865556
[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]methanol
CID 136988851
1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile
CID 116890948
4-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988832
1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
CID 116890793
methyl 2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]acetate
CID 136988898
1-(2-tert-butyl-1,3-thiazol-4-yl)cyclopropane-1-carbonitrile
CID 116890763
4-(4-methylpiperazin-2-yl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988923
4-(piperidin-3-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988830

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile (CID 136988976) is 3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile is N#CC1(c2csc(-c3cc[nH]c3)n2)COC1.
What is the InChIKey of 3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile?
The InChIKey is SSYXUHPXXPGDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c12-5-11(6-15-7-11)9-4-16-10(14-9)8-1-2-13-3-8/h1-4,13H,6-7H2.
What are the key properties of 3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile?
3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile has a molecular weight of 231.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 136988976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).