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

C23H21N3OS — CID 134828748

IUPAC(2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
SMILESC/C=C/c1ccc([C@H]2[C@@H](C#N)N(c3nc(-c4ccccc4)cs3)[C@H]2CO)cc1
InChIInChI=1S/C23H21N3OS/c1-2-6-16-9-11-18(12-10-16)22-20(13-24)26(21(22)14-27)23-25-19(15-28-23)17-7-4-3-5-8-17/h2-12,15,20-22,27H,14H2,1H3/b6-2+/t20-,21+,22+/m1/s1
InChIKeyCCKOYOXJRJIGMJ-HLAWSKATSA-N
MW387.51 g/mol
LogP4.70
Rot. Bonds5

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

(2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile (PubChem CID 134828748) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is (2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
PubChem CID134828748
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name(2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
SMILESC/C=C/c1ccc([C@H]2[C@@H](C#N)N(c3nc(-c4ccccc4)cs3)[C@H]2CO)cc1
InChIInChI=1S/C23H21N3OS/c1-2-6-16-9-11-18(12-10-16)22-20(13-24)26(21(22)14-27)23-25-19(15-28-23)17-7-4-3-5-8-17/h2-12,15,20-22,27H,14H2,1H3/b6-2+/t20-,21+,22+/m1/s1
InChIKeyCCKOYOXJRJIGMJ-HLAWSKATSA-N
XLogP4.70
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile (CID 134828748) is (2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile is C/C=C/c1ccc([C@H]2[C@@H](C#N)N(c3nc(-c4ccccc4)cs3)[C@H]2CO)cc1.
What is the InChIKey of (2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
The InChIKey is CCKOYOXJRJIGMJ-HLAWSKATSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-2-6-16-9-11-18(12-10-16)22-20(13-24)26(21(22)14-27)23-25-19(15-28-23)17-7-4-3-5-8-17/h2-12,15,20-22,27H,14H2,1H3/b6-2+/t20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile?
(2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile has a molecular weight of 387.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 134828748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).