N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide

C18H18N2O2S — CID 27672924

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)c2ccc3ncsc3c2)c1
InChIInChI=1S/C18H18N2O2S/c1-18(2,3)12-5-7-15(21)14(9-12)20-17(22)11-4-6-13-16(8-11)23-10-19-13/h4-10,21H,1-3H3,(H,20,22)
InChIKeyANOLVZNLBNTXNL-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.55
Rot. Bonds2

About N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide

N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 27672924) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID27672924
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)c2ccc3ncsc3c2)c1
InChIInChI=1S/C18H18N2O2S/c1-18(2,3)12-5-7-15(21)14(9-12)20-17(22)11-4-6-13-16(8-11)23-10-19-13/h4-10,21H,1-3H3,(H,20,22)
InChIKeyANOLVZNLBNTXNL-UHFFFAOYSA-N
XLogP4.55
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-tert-butyl-2-hydroxyphenyl)-3,4-dimethylbenzamide
CID 51573262
N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide
CID 29265235
N-(4-tert-butyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 4133466
N-(5-tert-butyl-2-hydroxyphenyl)-4-ethoxybenzamide
CID 27672955
N-(5-tert-butyl-2-hydroxyphenyl)-3-ethoxybenzamide
CID 29262316
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 37442200
N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 16546690
N-(5-tert-butyl-2-hydroxyphenyl)-3-fluoro-4-methylbenzamide
CID 27673068
N-(1,3-benzothiazol-6-yl)-3-hydroxy-4-methylbenzamide
CID 103956522
N-(5-tert-butyl-2-hydroxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 29265468
4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid
CID 62041776

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide (CID 27672924) is N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide is CC(C)(C)c1ccc(O)c(NC(=O)c2ccc3ncsc3c2)c1.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is ANOLVZNLBNTXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-18(2,3)12-5-7-15(21)14(9-12)20-17(22)11-4-6-13-16(8-11)23-10-19-13/h4-10,21H,1-3H3,(H,20,22).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide?
N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 27672924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).