3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid

C18H23N3O6S — CID 139454220

IUPAC3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(O)COc1ccc2nc(NC3CN(C(=O)O)C3)sc2c1
InChIInChI=1S/C18H23N3O6S/c1-18(2,3)27-15(23)13(22)9-26-11-4-5-12-14(6-11)28-16(20-12)19-10-7-21(8-10)17(24)25/h4-6,10,13,22H,7-9H2,1-3H3,(H,19,20)(H,24,25)
InChIKeyQSRJISRKTFLONS-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.15
Rot. Bonds6

About 3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid

3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid (PubChem CID 139454220) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is 3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid
PubChem CID139454220
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(O)COc1ccc2nc(NC3CN(C(=O)O)C3)sc2c1
InChIInChI=1S/C18H23N3O6S/c1-18(2,3)27-15(23)13(22)9-26-11-4-5-12-14(6-11)28-16(20-12)19-10-7-21(8-10)17(24)25/h4-6,10,13,22H,7-9H2,1-3H3,(H,19,20)(H,24,25)
InChIKeyQSRJISRKTFLONS-UHFFFAOYSA-N
XLogP2.15
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 130406971
tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
CID 123572955
3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione
CID 130407035
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
(3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 88879010
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612184
N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79518186
6-ethoxy-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
CID 79518870
N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79516069
tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate
CID 130419132
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
tert-butyl 3-carbamoyl-3-[[5-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130406958

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid (CID 139454220) is 3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid is CC(C)(C)OC(=O)C(O)COc1ccc2nc(NC3CN(C(=O)O)C3)sc2c1.
What is the InChIKey of 3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid?
The InChIKey is QSRJISRKTFLONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-18(2,3)27-15(23)13(22)9-26-11-4-5-12-14(6-11)28-16(20-12)19-10-7-21(8-10)17(24)25/h4-6,10,13,22H,7-9H2,1-3H3,(H,19,20)(H,24,25).
What are the key properties of 3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid?
3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 139454220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).