2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide

C19H23BrN2O2S — CID 42280047

IUPAC2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
SMILESCC(C)(C)[C@H]1CCc2nc(NC(=O)COc3ccc(Br)cc3)sc2C1
InChIInChI=1S/C19H23BrN2O2S/c1-19(2,3)12-4-9-15-16(10-12)25-18(21-15)22-17(23)11-24-14-7-5-13(20)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,21,22,23)/t12-/m0/s1
InChIKeyDJFFQJROYKVNOH-LBPRGKRZSA-N
MW423.38 g/mol
LogP5.07
Rot. Bonds4

About 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide

2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide (PubChem CID 42280047) has the molecular formula C19H23BrN2O2S and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
PubChem CID42280047
Molecular FormulaC19H23BrN2O2S
Molecular Weight423.38 g/mol
Exact Mass422.07
IUPAC Name2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
SMILESCC(C)(C)[C@H]1CCc2nc(NC(=O)COc3ccc(Br)cc3)sc2C1
InChIInChI=1S/C19H23BrN2O2S/c1-19(2,3)12-4-9-15-16(10-12)25-18(21-15)22-17(23)11-24-14-7-5-13(20)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,21,22,23)/t12-/m0/s1
InChIKeyDJFFQJROYKVNOH-LBPRGKRZSA-N
XLogP5.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide with MolForge

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Related Compounds

N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(2-chlorophenoxy)acetamide
CID 29203576
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)acetamide
CID 17011175
2-(4-fluorophenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17010819
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide
CID 46601361
2-(4-ethylphenoxy)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 42280085
2-(4-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17011876
2-(4-ethoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3298902
tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84561067
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 90543617
2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 19196836
N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide
CID 40773721
(6S)-6-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide (CID 42280047) is 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide is CC(C)(C)[C@H]1CCc2nc(NC(=O)COc3ccc(Br)cc3)sc2C1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is DJFFQJROYKVNOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23BrN2O2S/c1-19(2,3)12-4-9-15-16(10-12)25-18(21-15)22-17(23)11-24-14-7-5-13(20)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?
2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 423.38 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 42280047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).