3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile

C12H11N3OS — CID 136988714

IUPAC3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile
SMILESCc1nc(-c2cc[nH]c2)sc1C1(C#N)COC1
InChIInChI=1S/C12H11N3OS/c1-8-10(12(5-13)6-16-7-12)17-11(15-8)9-2-3-14-4-9/h2-4,14H,6-7H2,1H3
InChIKeyQLQWCOPZYRYYPO-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.24
Rot. Bonds2

About 3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile

3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile (PubChem CID 136988714) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile
PubChem CID136988714
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile
SMILESCc1nc(-c2cc[nH]c2)sc1C1(C#N)COC1
InChIInChI=1S/C12H11N3OS/c1-8-10(12(5-13)6-16-7-12)17-11(15-8)9-2-3-14-4-9/h2-4,14H,6-7H2,1H3
InChIKeyQLQWCOPZYRYYPO-UHFFFAOYSA-N
XLogP2.24
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.24
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]oxetane-3-carbonitrile
CID 136988976
4,5-dimethyl-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988755
[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]methanamine
CID 137013301
1-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile
CID 116886817
1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)cyclobutane-1-carbonitrile
CID 116886959
2-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]ethanamine
CID 136988525
4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988580
1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]cyclobutane-1-carbonitrile
CID 116886965
1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile
CID 116865556
[3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]oxetan-3-yl]methanamine
CID 136988983
4-methyl-5-(piperidin-2-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988576
3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile
CID 116996299

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile (CID 136988714) is 3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile is Cc1nc(-c2cc[nH]c2)sc1C1(C#N)COC1.
What is the InChIKey of 3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile?
The InChIKey is QLQWCOPZYRYYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8-10(12(5-13)6-16-7-12)17-11(15-8)9-2-3-14-4-9/h2-4,14H,6-7H2,1H3.
What are the key properties of 3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile?
3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile has a molecular weight of 245.31 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 136988714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).