(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

C19H18N2O5S — CID 47590217

IUPAC(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCC1(COC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)COC1
InChIInChI=1S/C19H18N2O5S/c1-19(10-25-11-19)12-26-18(22)13-6-8-14(9-7-13)20-17-15-4-2-3-5-16(15)27(23,24)21-17/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyMPVSUTQVFNLQNY-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.44
Rot. Bonds4

About (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (PubChem CID 47590217) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
PubChem CID47590217
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCC1(COC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)COC1
InChIInChI=1S/C19H18N2O5S/c1-19(10-25-11-19)12-26-18(22)13-6-8-14(9-7-13)20-17-15-4-2-3-5-16(15)27(23,24)21-17/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyMPVSUTQVFNLQNY-UHFFFAOYSA-N
XLogP2.44
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-methylbutyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 37134520
2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30391528
[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30669023
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
(2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 56512360
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119566915
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30427705
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)benzamide
CID 55815738
(3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 94796411
N-(2-anilino-2-oxoethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55860499
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 119485568
N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119477085

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (CID 47590217) is (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is CC1(COC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The InChIKey is MPVSUTQVFNLQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-19(10-25-11-19)12-26-18(22)13-6-8-14(9-7-13)20-17-15-4-2-3-5-16(15)27(23,24)21-17/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate has a molecular weight of 386.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is sourced from PubChem (CID 47590217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).