(2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile

C19H21N3OS — CID 139032030

IUPAC(2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile
SMILESCC=Cc1ccc([C@@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@H]2CO)cc1
InChIInChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)11-23)19-21-15(4-2)12-24-19/h3,5-9,12,16-18,23H,4,11H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeySLFKQKCTISPXPS-FGTMMUONSA-N
MW339.46 g/mol
LogP3.60
Rot. Bonds5

About (2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile

(2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile (PubChem CID 139032030) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile
PubChem CID139032030
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile
SMILESCC=Cc1ccc([C@@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@H]2CO)cc1
InChIInChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)11-23)19-21-15(4-2)12-24-19/h3,5-9,12,16-18,23H,4,11H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeySLFKQKCTISPXPS-FGTMMUONSA-N
XLogP3.60
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile (CID 139032030) is (2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile is CC=Cc1ccc([C@@H]2[C@@H](C#N)N(c3nc(CC)cs3)[C@H]2CO)cc1.
What is the InChIKey of (2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile?
The InChIKey is SLFKQKCTISPXPS-FGTMMUONSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)11-23)19-21-15(4-2)12-24-19/h3,5-9,12,16-18,23H,4,11H2,1-2H3/t16-,17+,18-/m1/s1.
What are the key properties of (2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile?
(2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile has a molecular weight of 339.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-(4-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 139032030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).