[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride

C25H25ClN3O4S- — CID 21214643

IUPAC[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride
SMILESCCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C25H25N3O4S.ClH/c1-3-28(4-2)17-19-16-20(14-15-22(19)32-25(29)18-10-6-5-7-11-18)26-24-21-12-8-9-13-23(21)33(30,31)27-24;/h5-16H,3-4,17H2,1-2H3,(H,26,27);1H/p-1
InChIKeyULVZYTVDOSIEEZ-UHFFFAOYSA-M
MW499.01 g/mol
LogP1.31
Rot. Bonds7

About [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride

[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride (PubChem CID 21214643) has the molecular formula C25H25ClN3O4S- and a molecular weight of 499.01 g/mol. Its IUPAC name is [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride.

Molecular Properties

Compound Name[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride
PubChem CID21214643
Molecular FormulaC25H25ClN3O4S-
Molecular Weight499.01 g/mol
Exact Mass498.13
IUPAC Name[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride
SMILESCCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C25H25N3O4S.ClH/c1-3-28(4-2)17-19-16-20(14-15-22(19)32-25(29)18-10-6-5-7-11-18)26-24-21-12-8-9-13-23(21)33(30,31)27-24;/h5-16H,3-4,17H2,1-2H3,(H,26,27);1H/p-1
InChIKeyULVZYTVDOSIEEZ-UHFFFAOYSA-M
XLogP1.31
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride
CID 17386130
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate
CID 4049094
[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate
CID 1007502
[5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium
CID 6969740
3-methylbutyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 37134520
[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30669023
2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30391528
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate
CID 1348228
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide
CID 55520252
(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 47590217
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate
CID 21213642

Frequently Asked Questions

What is the IUPAC name of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride?
The IUPAC name of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride (CID 21214643) is [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride.
What is the SMILES notation for [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride?
The canonical SMILES for [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride is CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccccc1.[Cl-].
What is the InChIKey of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride?
The InChIKey is ULVZYTVDOSIEEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N3O4S.ClH/c1-3-28(4-2)17-19-16-20(14-15-22(19)32-25(29)18-10-6-5-7-11-18)26-24-21-12-8-9-13-23(21)33(30,31)27-24;/h5-16H,3-4,17H2,1-2H3,(H,26,27);1H/p-1.
What are the key properties of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride?
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride has a molecular weight of 499.01 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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] benzoate chloride is sourced from PubChem (CID 21214643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).