3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C18H26BNO5S — CID 170802277

IUPAC3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2cccc(N3CCCS3(=O)=O)c2)CO)OC1(C)C
InChIInChI=1S/C18H26BNO5S/c1-17(2)18(3,4)25-19(24-17)15(13-21)11-14-7-5-8-16(12-14)20-9-6-10-26(20,22)23/h5,7-8,11-12,21H,6,9-10,13H2,1-4H3
InChIKeyZEGRGGPYEXTWHU-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.23
Rot. Bonds4

About 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170802277) has the molecular formula C18H26BNO5S and a molecular weight of 379.29 g/mol. Its IUPAC name is 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170802277
Molecular FormulaC18H26BNO5S
Molecular Weight379.29 g/mol
Exact Mass379.16
IUPAC Name3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2cccc(N3CCCS3(=O)=O)c2)CO)OC1(C)C
InChIInChI=1S/C18H26BNO5S/c1-17(2)18(3,4)25-19(24-17)15(13-21)11-14-7-5-8-16(12-14)20-9-6-10-26(20,22)23/h5,7-8,11-12,21H,6,9-10,13H2,1-4H3
InChIKeyZEGRGGPYEXTWHU-UHFFFAOYSA-N
XLogP2.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812051
3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802141
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337
N-methyl-3-(3-piperidin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815183
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170801788
3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801374
3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenanthrene-9,10-dione
CID 170802333
N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815194
3-(4-benzylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802449
3-(9,9-dimethylfluoren-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802322
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol
CID 170479280

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170802277) is 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is CC1(C)OB(C(=Cc2cccc(N3CCCS3(=O)=O)c2)CO)OC1(C)C.
What is the InChIKey of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is ZEGRGGPYEXTWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO5S/c1-17(2)18(3,4)25-19(24-17)15(13-21)11-14-7-5-8-16(12-14)20-9-6-10-26(20,22)23/h5,7-8,11-12,21H,6,9-10,13H2,1-4H3.
What are the key properties of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 379.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170802277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).