bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate

C17H23BrN2O2S — CID 169112911

IUPACbromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate
SMILESCBr.CC(C)(C)OC(=O)NC1CC(c2nc3ccccc3s2)C1
InChIInChI=1S/C16H20N2O2S.CH3Br/c1-16(2,3)20-15(19)17-11-8-10(9-11)14-18-12-6-4-5-7-13(12)21-14;1-2/h4-7,10-11H,8-9H2,1-3H3,(H,17,19);1H3
InChIKeyUHFGDHBZZAGFPQ-UHFFFAOYSA-N
MW399.35 g/mol
LogP5.08
Rot. Bonds2

About bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate

bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate (PubChem CID 169112911) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate.

Molecular Properties

Compound Namebromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate
PubChem CID169112911
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Namebromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate
SMILESCBr.CC(C)(C)OC(=O)NC1CC(c2nc3ccccc3s2)C1
InChIInChI=1S/C16H20N2O2S.CH3Br/c1-16(2,3)20-15(19)17-11-8-10(9-11)14-18-12-6-4-5-7-13(12)21-14;1-2/h4-7,10-11H,8-9H2,1-3H3,(H,17,19);1H3
InChIKeyUHFGDHBZZAGFPQ-UHFFFAOYSA-N
XLogP5.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.35
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964109
tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate
CID 25132204
tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 102101330
1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
CID 162397423
tert-butyl N-[3-(quinolin-3-ylamino)cyclobutyl]carbamate
CID 103759434
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 171835697
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
tert-butyl N-[3-(4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]carbamate
CID 169092427
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518

Frequently Asked Questions

What is the IUPAC name of bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate?
The IUPAC name of bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate (CID 169112911) is bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate.
What is the SMILES notation for bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate?
The canonical SMILES for bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate is CBr.CC(C)(C)OC(=O)NC1CC(c2nc3ccccc3s2)C1.
What is the InChIKey of bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate?
The InChIKey is UHFGDHBZZAGFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S.CH3Br/c1-16(2,3)20-15(19)17-11-8-10(9-11)14-18-12-6-4-5-7-13(12)21-14;1-2/h4-7,10-11H,8-9H2,1-3H3,(H,17,19);1H3.
What are the key properties of bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate?
bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate has a molecular weight of 399.35 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate is sourced from PubChem (CID 169112911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).