N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide

C20H21N5O6S — CID 135815843

IUPACN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O6S/c1-2-3-10-16(21-18-15-9-4-5-11-17(15)32(30,31)24-18)20(27)23-22-19(26)13-7-6-8-14(12-13)25(28)29/h4-9,11-12,16H,2-3,10H2,1H3,(H,21,24)(H,22,26)(H,23,27)
InChIKeyVPWLMGXOQWOIFB-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.65
Rot. Bonds7

About N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide

N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide (PubChem CID 135815843) has the molecular formula C20H21N5O6S and a molecular weight of 459.48 g/mol. Its IUPAC name is N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide
PubChem CID135815843
Molecular FormulaC20H21N5O6S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC NameN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O6S/c1-2-3-10-16(21-18-15-9-4-5-11-17(15)32(30,31)24-18)20(27)23-22-19(26)13-7-6-8-14(12-13)25(28)29/h4-9,11-12,16H,2-3,10H2,1H3,(H,21,24)(H,22,26)(H,23,27)
InChIKeyVPWLMGXOQWOIFB-UHFFFAOYSA-N
XLogP1.65
TPSA159.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide (CID 135815843) is N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide?
The InChIKey is VPWLMGXOQWOIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6S/c1-2-3-10-16(21-18-15-9-4-5-11-17(15)32(30,31)24-18)20(27)23-22-19(26)13-7-6-8-14(12-13)25(28)29/h4-9,11-12,16H,2-3,10H2,1H3,(H,21,24)(H,22,26)(H,23,27).
What are the key properties of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide?
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide has a molecular weight of 459.48 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 135815843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).