4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile

C17H13BrN2O2S — CID 17434027

IUPAC4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Br)c1OCc1nc2ccccc2s1
InChIInChI=1S/C17H13BrN2O2S/c1-2-21-14-8-11(9-19)7-12(18)17(14)22-10-16-20-13-5-3-4-6-15(13)23-16/h3-8H,2,10H2,1H3
InChIKeyRORSGAPYVRLNDZ-UHFFFAOYSA-N
MW389.27 g/mol
LogP4.91
Rot. Bonds5

About 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile

4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile (PubChem CID 17434027) has the molecular formula C17H13BrN2O2S and a molecular weight of 389.27 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile
PubChem CID17434027
Molecular FormulaC17H13BrN2O2S
Molecular Weight389.27 g/mol
Exact Mass387.99
IUPAC Name4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Br)c1OCc1nc2ccccc2s1
InChIInChI=1S/C17H13BrN2O2S/c1-2-21-14-8-11(9-19)7-12(18)17(14)22-10-16-20-13-5-3-4-6-15(13)23-16/h3-8H,2,10H2,1H3
InChIKeyRORSGAPYVRLNDZ-UHFFFAOYSA-N
XLogP4.91
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile 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

4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile
CID 115649817
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile
CID 55666992
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
CID 8561127
2-(1,3-benzothiazol-2-ylmethoxy)benzonitrile
CID 2714599
2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline
CID 104630888
3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 91682193
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline
CID 104630885
(1S)-1-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]propan-1-amine
CID 104630959
N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 38283893
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole
CID 104631391
3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile
CID 22688048
3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20988977

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile (CID 17434027) is 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile is CCOc1cc(C#N)cc(Br)c1OCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile?
The InChIKey is RORSGAPYVRLNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2S/c1-2-21-14-8-11(9-19)7-12(18)17(14)22-10-16-20-13-5-3-4-6-15(13)23-16/h3-8H,2,10H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile?
4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile has a molecular weight of 389.27 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile is sourced from PubChem (CID 17434027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).