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

C33H37BN2O6S — CID 170812051

About 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

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 (PubChem CID 170812051) has the molecular formula C33H37BN2O6S and a molecular weight of 600.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170812051
• Molecular Formula: C33H37BN2O6S
• Molecular Weight: 600.55 g/mol
• Exact Mass: 600.25
• IUPAC Name: 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
• SMILES: CC1(C)OB(C(=Cc2cccc(N3CCCS3(=O)=O)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C33H37BN2O6S/c1-32(2)33(3,4)42-34(41-32)24(19-23-11-9-12-25(20-23)36-17-10-18-43(36,38)39)21-35-31(37)40-22-30-28-15-7-5-13-26(28)27-14-6-8-16-29(27)30/h5-9,11-16,19-20,30H,10,17-18,21-22H2,1-4H3,(H,35,37)
• InChIKey: BPACZNPLUYXFOH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)OB(C(=Cc2cccc(N3CCCS3(=O)=O)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 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?

The InChIKey is BPACZNPLUYXFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BN2O6S/c1-32(2)33(3,4)42-34(41-32)24(19-23-11-9-12-25(20-23)36-17-10-18-43(36,38)39)21-35-31(37)40-22-30-28-15-7-5-13-26(28)27-14-6-8-16-29(27)30/h5-9,11-16,19-20,30H,10,17-18,21-22H2,1-4H3,(H,35,37).

What are the key properties of 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?

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 has a molecular weight of 600.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170812051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).