ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate

C30H33BN2O6S — CID 170811619

About ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate (PubChem CID 170811619) has the molecular formula C30H33BN2O6S and a molecular weight of 560.48 g/mol. Its IUPAC name is ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 170811619
• Molecular Formula: C30H33BN2O6S
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.22
• IUPAC Name: ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)n1
• InChI: InChI=1S/C30H33BN2O6S/c1-6-36-27(34)25-18-40-26(33-25)15-19(31-38-29(2,3)30(4,5)39-31)16-32-28(35)37-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-15,18,24H,6,16-17H2,1-5H3,(H,32,35)
• InChIKey: NFHOTHZJKFTLJC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate (CID 170811619) is ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)n1.

What is the InChIKey of ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate?

The InChIKey is NFHOTHZJKFTLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BN2O6S/c1-6-36-27(34)25-18-40-26(33-25)15-19(31-38-29(2,3)30(4,5)39-31)16-32-28(35)37-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-15,18,24H,6,16-17H2,1-5H3,(H,32,35).

What are the key properties of ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate has a molecular weight of 560.48 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170811619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).