5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide

C17H25BN2O4S — CID 170803850

About 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide

5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide (PubChem CID 170803850) has the molecular formula C17H25BN2O4S and a molecular weight of 364.28 g/mol. Its IUPAC name is 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide.

Molecular Properties

• Compound Name: 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
• PubChem CID: 170803850
• Molecular Formula: C17H25BN2O4S
• Molecular Weight: 364.28 g/mol
• Exact Mass: 364.16
• IUPAC Name: 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
• SMILES: COc1ccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c(C(=O)NN)c1
• InChI: InChI=1S/C17H25BN2O4S/c1-16(2)17(3,4)24-18(23-16)12(10-25)8-11-6-7-13(22-5)9-14(11)15(21)20-19/h6-9,25H,10,19H2,1-5H3,(H,20,21)
• InChIKey: UWJHSTYDTCYUQC-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 82.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.28
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide?

The IUPAC name of 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide (CID 170803850) is 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide.

What is the SMILES notation for 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide?

The canonical SMILES for 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide is COc1ccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c(C(=O)NN)c1.

What is the InChIKey of 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide?

The InChIKey is UWJHSTYDTCYUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O4S/c1-16(2)17(3,4)24-18(23-16)12(10-25)8-11-6-7-13(22-5)9-14(11)15(21)20-19/h6-9,25H,10,19H2,1-5H3,(H,20,21).

What are the key properties of 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide?

5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide has a molecular weight of 364.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide is sourced from PubChem (CID 170803850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).