tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate

C31H29NO2S — CID 11975534

IUPACtert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(Cc2ccc3ccccc3c2)CSC(c2ccccc2-c2ccccc2)=N1
InChIInChI=1S/C31H29NO2S/c1-30(2,3)34-29(33)31(20-22-17-18-23-11-7-8-14-25(23)19-22)21-35-28(32-31)27-16-10-9-15-26(27)24-12-5-4-6-13-24/h4-19H,20-21H2,1-3H3/t31-/m1/s1
InChIKeyJQPGENHYDGAOIJ-WJOKGBTCSA-N
MW479.65 g/mol
LogP7.32
Rot. Bonds5

About tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate

tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate (PubChem CID 11975534) has the molecular formula C31H29NO2S and a molecular weight of 479.65 g/mol. Its IUPAC name is tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate
PubChem CID11975534
Molecular FormulaC31H29NO2S
Molecular Weight479.65 g/mol
Exact Mass479.19
IUPAC Nametert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(Cc2ccc3ccccc3c2)CSC(c2ccccc2-c2ccccc2)=N1
InChIInChI=1S/C31H29NO2S/c1-30(2,3)34-29(33)31(20-22-17-18-23-11-7-8-14-25(23)19-22)21-35-28(32-31)27-16-10-9-15-26(27)24-12-5-4-6-13-24/h4-19H,20-21H2,1-3H3/t31-/m1/s1
InChIKeyJQPGENHYDGAOIJ-WJOKGBTCSA-N
XLogP7.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate (CID 11975534) is tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)[C@@]1(Cc2ccc3ccccc3c2)CSC(c2ccccc2-c2ccccc2)=N1.
What is the InChIKey of tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate?
The InChIKey is JQPGENHYDGAOIJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H29NO2S/c1-30(2,3)34-29(33)31(20-22-17-18-23-11-7-8-14-25(23)19-22)21-35-28(32-31)27-16-10-9-15-26(27)24-12-5-4-6-13-24/h4-19H,20-21H2,1-3H3/t31-/m1/s1.
What are the key properties of tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate?
tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate has a molecular weight of 479.65 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(naphthalen-2-ylmethyl)-2-(2-phenylphenyl)-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11975534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).