5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide

C19H23BrN2O3S — CID 87092449

IUPAC5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide
SMILESCC(C)(C)C(=O)c1sc(NC(=O)c2cc(Br)ccc2O)nc1C(C)(C)C
InChIInChI=1S/C19H23BrN2O3S/c1-18(2,3)14-13(15(24)19(4,5)6)26-17(21-14)22-16(25)11-9-10(20)7-8-12(11)23/h7-9,23H,1-6H3,(H,21,22,25)
InChIKeyJGBMHBWIPPZMPX-UHFFFAOYSA-N
MW439.38 g/mol
LogP5.39
Rot. Bonds3

About 5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide

5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide (PubChem CID 87092449) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide
PubChem CID87092449
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide
SMILESCC(C)(C)C(=O)c1sc(NC(=O)c2cc(Br)ccc2O)nc1C(C)(C)C
InChIInChI=1S/C19H23BrN2O3S/c1-18(2,3)14-13(15(24)19(4,5)6)26-17(21-14)22-16(25)11-9-10(20)7-8-12(11)23/h7-9,23H,1-6H3,(H,21,22,25)
InChIKeyJGBMHBWIPPZMPX-UHFFFAOYSA-N
XLogP5.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide (CID 87092449) is 5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide is CC(C)(C)C(=O)c1sc(NC(=O)c2cc(Br)ccc2O)nc1C(C)(C)C.
What is the InChIKey of 5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide?
The InChIKey is JGBMHBWIPPZMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-18(2,3)14-13(15(24)19(4,5)6)26-17(21-14)22-16(25)11-9-10(20)7-8-12(11)23/h7-9,23H,1-6H3,(H,21,22,25).
What are the key properties of 5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide?
5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide has a molecular weight of 439.38 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-tert-butyl-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 87092449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).