N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide

C18H17BrN2O3S — CID 38283893

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
SMILESCCOc1c(Br)cc(C(=O)NCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H17BrN2O3S/c1-3-24-17-12(19)8-11(9-14(17)23-2)18(22)20-10-16-21-13-6-4-5-7-15(13)25-16/h4-9H,3,10H2,1-2H3,(H,20,22)
InChIKeyINANDITZGFJYEN-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.40
Rot. Bonds6

About N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide

N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide (PubChem CID 38283893) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
PubChem CID38283893
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
SMILESCCOc1c(Br)cc(C(=O)NCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H17BrN2O3S/c1-3-24-17-12(19)8-11(9-14(17)23-2)18(22)20-10-16-21-13-6-4-5-7-15(13)25-16/h4-9H,3,10H2,1-2H3,(H,20,22)
InChIKeyINANDITZGFJYEN-UHFFFAOYSA-N
XLogP4.40
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
CID 26181557
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
3-bromo-4-ethoxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916758
3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide
CID 26722982
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 61033577
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-3-(methylsulfamoyl)benzamide
CID 18110845
3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4800118
N-(2-amino-2-phenylethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119527394
N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 31101472
N-(2-amino-2-methylpropyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119625749
3-bromo-4-ethoxy-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 26181168

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide (CID 38283893) is N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide is CCOc1c(Br)cc(C(=O)NCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide?
The InChIKey is INANDITZGFJYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-3-24-17-12(19)8-11(9-14(17)23-2)18(22)20-10-16-21-13-6-4-5-7-15(13)25-16/h4-9H,3,10H2,1-2H3,(H,20,22).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide has a molecular weight of 421.32 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide is sourced from PubChem (CID 38283893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).