[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid

C15H19BrN2O3S — CID 135284593

IUPAC[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(Br)c2scnc12)NC(=O)O
InChIInChI=1S/C15H19BrN2O3S/c1-9(2)6-15(3,18-14(19)20)7-21-11-5-4-10(16)13-12(11)17-8-22-13/h4-5,8-9,18H,6-7H2,1-3H3,(H,19,20)
InChIKeyMKAIZWZCJABCSV-UHFFFAOYSA-N
MW387.30 g/mol
LogP4.51
Rot. Bonds6

About [1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid

[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 135284593) has the molecular formula C15H19BrN2O3S and a molecular weight of 387.30 g/mol. Its IUPAC name is [1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID135284593
Molecular FormulaC15H19BrN2O3S
Molecular Weight387.30 g/mol
Exact Mass386.03
IUPAC Name[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(Br)c2scnc12)NC(=O)O
InChIInChI=1S/C15H19BrN2O3S/c1-9(2)6-15(3,18-14(19)20)7-21-11-5-4-10(16)13-12(11)17-8-22-13/h4-5,8-9,18H,6-7H2,1-3H3,(H,19,20)
InChIKeyMKAIZWZCJABCSV-UHFFFAOYSA-N
XLogP4.51
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate
CID 138506522
[1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282359
[4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid
CID 146255308
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419749
methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate
CID 145286323
tert-butyl N-[1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 123323558
[1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419779
[1-[[2-(fluoromethyl)-6-[2-(fluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282398
tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 129292450
[2,4-dimethyl-1-(2-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pentan-2-yl]carbamic acid
CID 135284797
[1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284786

Frequently Asked Questions

What is the IUPAC name of [1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 135284593) is [1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid is CC(C)CC(C)(COc1ccc(Br)c2scnc12)NC(=O)O.
What is the InChIKey of [1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is MKAIZWZCJABCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3S/c1-9(2)6-15(3,18-14(19)20)7-21-11-5-4-10(16)13-12(11)17-8-22-13/h4-5,8-9,18H,6-7H2,1-3H3,(H,19,20).
What are the key properties of [1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 387.30 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 135284593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).