benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate

C18H19NO3S — CID 134865668

IUPACbenzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CCSC1C(O)c1ccccc1
InChIInChI=1S/C18H19NO3S/c20-16(15-9-5-2-6-10-15)17-19(11-12-23-17)18(21)22-13-14-7-3-1-4-8-14/h1-10,16-17,20H,11-13H2
InChIKeyAJMIWJOTFUMAEH-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.43
Rot. Bonds4

About benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate

benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 134865668) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate
PubChem CID134865668
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namebenzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CCSC1C(O)c1ccccc1
InChIInChI=1S/C18H19NO3S/c20-16(15-9-5-2-6-10-15)17-19(11-12-23-17)18(21)22-13-14-7-3-1-4-8-14/h1-10,16-17,20H,11-13H2
InChIKeyAJMIWJOTFUMAEH-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2Z)-2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 5951995
(4S)-3-[(1S,2S)-2-hydroxy-2-phenyl-1-phenylsulfanylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10744274
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11418525
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11431138
(4S)-3-[(1S,2R)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11452694
7-Phenyl-2,3,7,7a-tetrahydro-[1,3]thiazolo[3,2-c][1,3]oxazol-5-one
CID 12191116
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893984
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893985
benzyl (2S)-2-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 15021041
2-(2,4-Difluorophenyl)-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidin-4-one
CID 24712238
2-(3-Fluorophenyl)-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidin-4-one
CID 24712239
3-(2-Hydroxy-2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 46137645

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate (CID 134865668) is benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate is O=C(OCc1ccccc1)N1CCSC1C(O)c1ccccc1.
What is the InChIKey of benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is AJMIWJOTFUMAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-16(15-9-5-2-6-10-15)17-19(11-12-23-17)18(21)22-13-14-7-3-1-4-8-14/h1-10,16-17,20H,11-13H2.
What are the key properties of benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate?
benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[hydroxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 134865668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).