2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C19H23BrN2O2S — CID 19196836

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C19H23BrN2O2S/c1-19(2,3)13-10-12(20)8-9-15(13)24-11-17(23)22-18-21-14-6-4-5-7-16(14)25-18/h8-10H,4-7,11H2,1-3H3,(H,21,22,23)
InChIKeyLYBUIGLDOYVSBX-UHFFFAOYSA-N
MW423.38 g/mol
LogP5.10
Rot. Bonds4

About 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 19196836) has the molecular formula C19H23BrN2O2S and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID19196836
Molecular FormulaC19H23BrN2O2S
Molecular Weight423.38 g/mol
Exact Mass422.07
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C19H23BrN2O2S/c1-19(2,3)13-10-12(20)8-9-15(13)24-11-17(23)22-18-21-14-6-4-5-7-16(14)25-18/h8-10H,4-7,11H2,1-3H3,(H,21,22,23)
InChIKeyLYBUIGLDOYVSBX-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

2-(4-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17011876
2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214321
2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218074
2-(4-ethoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3298902
2-(4-bromo-2-tert-butylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 19227918
2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218080
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methoxyacetamide
CID 47379488
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 84559858
2-(4-bromo-2-tert-butylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7721430
2-(2-nitrophenoxy)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 26157880
2-(3-acetamidophenoxy)-N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 30377211

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 19196836) is 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is LYBUIGLDOYVSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2S/c1-19(2,3)13-10-12(20)8-9-15(13)24-11-17(23)22-18-21-14-6-4-5-7-16(14)25-18/h8-10H,4-7,11H2,1-3H3,(H,21,22,23).
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 423.38 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 19196836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).