(2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile

C19H21N3OS — CID 54650491

IUPAC(2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
SMILESC/C=C/c1ccc([C@H]2[C@@H](C#N)N(c3ncc(CC)s3)[C@@H]2CO)cc1
InChIInChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)12-23)19-21-11-15(4-2)24-19/h3,5-9,11,16-18,23H,4,12H2,1-2H3/b5-3+/t16-,17-,18+/m1/s1
InChIKeyONSBTEKLWIHZGO-UDGIKMKVSA-N
MW339.46 g/mol
LogP3.60
Rot. Bonds5

About (2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile

(2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile (PubChem CID 54650491) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
PubChem CID54650491
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
SMILESC/C=C/c1ccc([C@H]2[C@@H](C#N)N(c3ncc(CC)s3)[C@@H]2CO)cc1
InChIInChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)12-23)19-21-11-15(4-2)24-19/h3,5-9,11,16-18,23H,4,12H2,1-2H3/b5-3+/t16-,17-,18+/m1/s1
InChIKeyONSBTEKLWIHZGO-UDGIKMKVSA-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,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile (CID 54650491) is (2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile is C/C=C/c1ccc([C@H]2[C@@H](C#N)N(c3ncc(CC)s3)[C@@H]2CO)cc1.
What is the InChIKey of (2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The InChIKey is ONSBTEKLWIHZGO-UDGIKMKVSA-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)12-23)19-21-11-15(4-2)24-19/h3,5-9,11,16-18,23H,4,12H2,1-2H3/b5-3+/t16-,17-,18+/m1/s1.
What are the key properties of (2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
(2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]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,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 54650491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).