N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide

C17H15FN4O4S — CID 9038114

IUPACN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide
SMILESCN(CC(=O)NNC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H15FN4O4S/c1-22(16-13-4-2-3-5-14(13)27(25,26)21-16)10-15(23)19-20-17(24)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,19,23)(H,20,24)
InChIKeyUZIRLQUDFRFJGN-UHFFFAOYSA-N
MW390.40 g/mol
LogP0.67
Rot. Bonds3

About N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide

N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide (PubChem CID 9038114) has the molecular formula C17H15FN4O4S and a molecular weight of 390.40 g/mol. Its IUPAC name is N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide
PubChem CID9038114
Molecular FormulaC17H15FN4O4S
Molecular Weight390.40 g/mol
Exact Mass390.08
IUPAC NameN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide
SMILESCN(CC(=O)NNC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H15FN4O4S/c1-22(16-13-4-2-3-5-14(13)27(25,26)21-16)10-15(23)19-20-17(24)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,19,23)(H,20,24)
InChIKeyUZIRLQUDFRFJGN-UHFFFAOYSA-N
XLogP0.67
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide (CID 9038114) is N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide is CN(CC(=O)NNC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide?
The InChIKey is UZIRLQUDFRFJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4S/c1-22(16-13-4-2-3-5-14(13)27(25,26)21-16)10-15(23)19-20-17(24)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide?
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide has a molecular weight of 390.40 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 9038114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).