tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate

C21H26N2O4S — CID 54373566

IUPACtert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(Cc2ccc(-c3ccccc3)cc2)S1(=O)=O
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)27-20(24)16-23-14-13-22(28(23,25)26)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3
InChIKeyUUXHSLJTFJBZPX-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate

tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate (PubChem CID 54373566) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate
PubChem CID54373566
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nametert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(Cc2ccc(-c3ccccc3)cc2)S1(=O)=O
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)27-20(24)16-23-14-13-22(28(23,25)26)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3
InChIKeyUUXHSLJTFJBZPX-UHFFFAOYSA-N
XLogP3.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate with MolForge

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Related Compounds

2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-phenylacetamide
CID 46506620
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
2-[3-hydroxy-1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetamide
CID 70275805
tert-butyl 2-[4-[[4-(methylamino)phenyl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134831321
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate (CID 54373566) is tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate is CC(C)(C)OC(=O)CN1CCN(Cc2ccc(-c3ccccc3)cc2)S1(=O)=O.
What is the InChIKey of tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate?
The InChIKey is UUXHSLJTFJBZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-21(2,3)27-20(24)16-23-14-13-22(28(23,25)26)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3.
What are the key properties of tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate?
tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate has a molecular weight of 402.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate is sourced from PubChem (CID 54373566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).