[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride

C25H25ClN4O6S — CID 17386130

IUPAC[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride
SMILESCCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C25H24N4O6S.ClH/c1-3-28(4-2)16-18-14-19(26-24-21-10-5-6-11-23(21)36(33,34)27-24)12-13-22(18)35-25(30)17-8-7-9-20(15-17)29(31)32;/h5-15H,3-4,16H2,1-2H3,(H,26,27);1H
InChIKeyNVMYMKHUFUYTRS-UHFFFAOYSA-N
MW545.02 g/mol
LogP4.64
Rot. Bonds8

About [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride

[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride (PubChem CID 17386130) has the molecular formula C25H25ClN4O6S and a molecular weight of 545.02 g/mol. Its IUPAC name is [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride.

Molecular Properties

Compound Name[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride
PubChem CID17386130
Molecular FormulaC25H25ClN4O6S
Molecular Weight545.02 g/mol
Exact Mass544.12
IUPAC Name[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride
SMILESCCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C25H24N4O6S.ClH/c1-3-28(4-2)16-18-14-19(26-24-21-10-5-6-11-23(21)36(33,34)27-24)12-13-22(18)35-25(30)17-8-7-9-20(15-17)29(31)32;/h5-15H,3-4,16H2,1-2H3,(H,26,27);1H
InChIKeyNVMYMKHUFUYTRS-UHFFFAOYSA-N
XLogP4.64
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.02
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate
CID 21213642
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
ethane;methyl 3-nitrobenzoate
CID 166455377
[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate
CID 1007502
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
(2-benzyl-4-chlorophenyl) 3-nitrobenzoate
CID 7924199
[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate
CID 3507317
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435
[1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
CID 5138498
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate
CID 880965

Frequently Asked Questions

What is the IUPAC name of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride?
The IUPAC name of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride (CID 17386130) is [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride.
What is the SMILES notation for [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride?
The canonical SMILES for [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride is CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride?
The InChIKey is NVMYMKHUFUYTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S.ClH/c1-3-28(4-2)16-18-14-19(26-24-21-10-5-6-11-23(21)36(33,34)27-24)12-13-22(18)35-25(30)17-8-7-9-20(15-17)29(31)32;/h5-15H,3-4,16H2,1-2H3,(H,26,27);1H.
What are the key properties of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride?
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride has a molecular weight of 545.02 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride is sourced from PubChem (CID 17386130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).