N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide

C24H30N2O4S — CID 53268856

IUPACN-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nc3ccc(C(C)(C)C)cc3s2)cc(OCC)c1OCC
InChIInChI=1S/C24H30N2O4S/c1-7-28-18-12-15(13-19(29-8-2)21(18)30-9-3)22(27)26-23-25-17-11-10-16(24(4,5)6)14-20(17)31-23/h10-14H,7-9H2,1-6H3,(H,25,26,27)
InChIKeyLUMKJKBFIZARSI-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.04
Rot. Bonds8

About N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide

N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide (PubChem CID 53268856) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
PubChem CID53268856
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC NameN-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nc3ccc(C(C)(C)C)cc3s2)cc(OCC)c1OCC
InChIInChI=1S/C24H30N2O4S/c1-7-28-18-12-15(13-19(29-8-2)21(18)30-9-3)22(27)26-23-25-17-11-10-16(24(4,5)6)14-20(17)31-23/h10-14H,7-9H2,1-6H3,(H,25,26,27)
InChIKeyLUMKJKBFIZARSI-UHFFFAOYSA-N
XLogP6.04
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
3,4,5-triethoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235435
3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 3615359
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(2-ethoxyphenoxy)acetamide
CID 53268881
3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4062314
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 1339348
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 53269144
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide?
The IUPAC name of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide (CID 53268856) is N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2nc3ccc(C(C)(C)C)cc3s2)cc(OCC)c1OCC.
What is the InChIKey of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide?
The InChIKey is LUMKJKBFIZARSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-7-28-18-12-15(13-19(29-8-2)21(18)30-9-3)22(27)26-23-25-17-11-10-16(24(4,5)6)14-20(17)31-23/h10-14H,7-9H2,1-6H3,(H,25,26,27).
What are the key properties of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide?
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide has a molecular weight of 442.58 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 53268856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).