[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate

C21H16N2O4S — CID 1007502

IUPAC[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H16N2O4S/c1-14-10-12-15(13-11-14)21(24)27-18-8-4-3-7-17(18)22-20-16-6-2-5-9-19(16)28(25,26)23-20/h2-13H,1H3,(H,22,23)
InChIKeyKGTJLPPHSKXBLH-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.78
Rot. Bonds3

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

[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate (PubChem CID 1007502) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate
PubChem CID1007502
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H16N2O4S/c1-14-10-12-15(13-11-14)21(24)27-18-8-4-3-7-17(18)22-20-16-6-2-5-9-19(16)28(25,26)23-20/h2-13H,1H3,(H,22,23)
InChIKeyKGTJLPPHSKXBLH-UHFFFAOYSA-N
XLogP3.78
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate
CID 75537571
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate
CID 4049094
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate
CID 21213642
2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30391528
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 733227
[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30669023
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride
CID 21214643
[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 97267309
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
(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]carbamoyl]phenyl] benzoate
CID 71296518
3-methylbutyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 37134520

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate?
The IUPAC name of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate (CID 1007502) is [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate?
The InChIKey is KGTJLPPHSKXBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-14-10-12-15(13-11-14)21(24)27-18-8-4-3-7-17(18)22-20-16-6-2-5-9-19(16)28(25,26)23-20/h2-13H,1H3,(H,22,23).
What are the key properties of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate?
[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate has a molecular weight of 392.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate is sourced from PubChem (CID 1007502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).