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

C18H18N4O4S — CID 9224285

IUPACN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide
SMILESCc1ccccc1C(=O)NNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18N4O4S/c1-12-7-3-4-8-13(12)18(24)20-19-16(23)11-22(2)17-14-9-5-6-10-15(14)27(25,26)21-17/h3-10H,11H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyIRPZAOHKJKUEMF-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.84
Rot. Bonds3

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

N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide (PubChem CID 9224285) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide
PubChem CID9224285
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide
SMILESCc1ccccc1C(=O)NNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18N4O4S/c1-12-7-3-4-8-13(12)18(24)20-19-16(23)11-22(2)17-14-9-5-6-10-15(14)27(25,26)21-17/h3-10H,11H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyIRPZAOHKJKUEMF-UHFFFAOYSA-N
XLogP0.84
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.84
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]-2-methylbenzohydrazide?
The IUPAC name of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide (CID 9224285) is N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide?
The canonical SMILES for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide is Cc1ccccc1C(=O)NNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide?
The InChIKey is IRPZAOHKJKUEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-12-7-3-4-8-13(12)18(24)20-19-16(23)11-22(2)17-14-9-5-6-10-15(14)27(25,26)21-17/h3-10H,11H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide?
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-methylbenzohydrazide has a molecular weight of 386.43 g/mol, XLogP of 0.84, 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]-2-methylbenzohydrazide is sourced from PubChem (CID 9224285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).