9H-fluoren-9-ylmethyl N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C29H33BN2O4S — CID 170810696

About 9H-fluoren-9-ylmethyl N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810696) has the molecular formula C29H33BN2O4S and a molecular weight of 516.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170810696
• Molecular Formula: C29H33BN2O4S
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.23
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: Cc1nc(C)c(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)s1
• InChI: InChI=1S/C29H33BN2O4S/c1-18-26(37-19(2)32-18)15-20(30-35-28(3,4)29(5,6)36-30)16-31-27(33)34-17-25-23-13-9-7-11-21(23)22-12-8-10-14-24(22)25/h7-15,25H,16-17H2,1-6H3,(H,31,33)
• InChIKey: VKVGQGZNKNZQOQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	6.31
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-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810696) is 9H-fluoren-9-ylmethyl N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1nc(C)c(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)s1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is VKVGQGZNKNZQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN2O4S/c1-18-26(37-19(2)32-18)15-20(30-35-28(3,4)29(5,6)36-30)16-31-27(33)34-17-25-23-13-9-7-11-21(23)22-12-8-10-14-24(22)25/h7-15,25H,16-17H2,1-6H3,(H,31,33).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 516.47 g/mol, XLogP of 6.31, 6 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-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).