methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate

C25H21NO4S — CID 6187294

IUPACmethyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C/c3nc4ccccc4s3)cc2OC)cc1
InChIInChI=1S/C25H21NO4S/c1-28-22-15-17(10-14-24-26-20-5-3-4-6-23(20)31-24)9-13-21(22)30-16-18-7-11-19(12-8-18)25(27)29-2/h3-15H,16H2,1-2H3/b14-10+
InChIKeyFSWWEENEGBWRCL-GXDHUFHOSA-N
MW431.51 g/mol
LogP5.84
Rot. Bonds7

About methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate

methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate (PubChem CID 6187294) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
PubChem CID6187294
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Namemethyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C/c3nc4ccccc4s3)cc2OC)cc1
InChIInChI=1S/C25H21NO4S/c1-28-22-15-17(10-14-24-26-20-5-3-4-6-23(20)31-24)9-13-21(22)30-16-18-7-11-19(12-8-18)25(27)29-2/h3-15H,16H2,1-2H3/b14-10+
InChIKeyFSWWEENEGBWRCL-GXDHUFHOSA-N
XLogP5.84
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate 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

2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5140062
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 6183540
N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 2789342
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
CID 165416600
methyl 4-[[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenoxy]methyl]benzoate
CID 9023669
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592
(3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 6529094
2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole
CID 60603984

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate (CID 6187294) is methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C/c3nc4ccccc4s3)cc2OC)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate?
The InChIKey is FSWWEENEGBWRCL-GXDHUFHOSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-28-22-15-17(10-14-24-26-20-5-3-4-6-23(20)31-24)9-13-21(22)30-16-18-7-11-19(12-8-18)25(27)29-2/h3-15H,16H2,1-2H3/b14-10+.
What are the key properties of methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate has a molecular weight of 431.51 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 6187294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).