tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate

C20H21NO2S — CID 11975984

IUPACtert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CSC(c2ccccc2-c2ccccc2)=N1
InChIInChI=1S/C20H21NO2S/c1-20(2,3)23-19(22)17-13-24-18(21-17)16-12-8-7-11-15(16)14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3/t17-/m0/s1
InChIKeyNWQIODSNFBQFKP-KRWDZBQOSA-N
MW339.46 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate

tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 11975984) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID11975984
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Nametert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CSC(c2ccccc2-c2ccccc2)=N1
InChIInChI=1S/C20H21NO2S/c1-20(2,3)23-19(22)17-13-24-18(21-17)16-12-8-7-11-15(16)14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3/t17-/m0/s1
InChIKeyNWQIODSNFBQFKP-KRWDZBQOSA-N
XLogP4.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 101227988
N-methoxy-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 64974725
tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 138979616
methyl (4R)-2-[6-[(4R)-4-methoxycarbonyl-4,5-dihydro-1,3-thiazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 71739752
tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate
CID 11975534
N-(2-methylpropoxy)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 82723067
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
(4R)-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25259748
methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 102226256
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374386
(4S)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7032537

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 11975984) is tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)[C@@H]1CSC(c2ccccc2-c2ccccc2)=N1.
What is the InChIKey of tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is NWQIODSNFBQFKP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-20(2,3)23-19(22)17-13-24-18(21-17)16-12-8-7-11-15(16)14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-(2-phenylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11975984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).