[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

C18H16N2O5S — CID 30669023

IUPAC[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCC(=O)[C@H](C)OC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H16N2O5S/c1-11(21)12(2)25-18(22)13-7-9-14(10-8-13)19-17-15-5-3-4-6-16(15)26(23,24)20-17/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyALASMCONGFFCCC-LBPRGKRZSA-N
MW372.40 g/mol
LogP2.38
Rot. Bonds4

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

[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (PubChem CID 30669023) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is [(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.

Molecular Properties

Compound Name[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
PubChem CID30669023
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCC(=O)[C@H](C)OC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H16N2O5S/c1-11(21)12(2)25-18(22)13-7-9-14(10-8-13)19-17-15-5-3-4-6-16(15)26(23,24)20-17/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyALASMCONGFFCCC-LBPRGKRZSA-N
XLogP2.38
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30391528
N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide
CID 51932141
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 29371074
N-(2-amino-2-oxo-1-phenylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55492519
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30427705
[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate
CID 1007502
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzenesulfonamide
CID 21230099
N-(2-anilino-2-oxoethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55860499
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide
CID 34950780
N-[2-(2,3-dichlorophenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55866596
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide
CID 55520252

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The IUPAC name of [(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (CID 30669023) is [(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.
What is the SMILES notation for [(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The canonical SMILES for [(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is CC(=O)[C@H](C)OC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The InChIKey is ALASMCONGFFCCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-11(21)12(2)25-18(22)13-7-9-14(10-8-13)19-17-15-5-3-4-6-16(15)26(23,24)20-17/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate has a molecular weight of 372.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is sourced from PubChem (CID 30669023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).