2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole

C22H19NO2S — CID 126197669

IUPAC2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
SMILESCCOc1cc(-c2nc3ccccc3s2)ccc1OCc1ccccc1
InChIInChI=1S/C22H19NO2S/c1-2-24-20-14-17(22-23-18-10-6-7-11-21(18)26-22)12-13-19(20)25-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3
InChIKeyHLNXZSUXGMFAQG-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.94
Rot. Bonds6

About 2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole

2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole (PubChem CID 126197669) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
PubChem CID126197669
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
SMILESCCOc1cc(-c2nc3ccccc3s2)ccc1OCc1ccccc1
InChIInChI=1S/C22H19NO2S/c1-2-24-20-14-17(22-23-18-10-6-7-11-21(18)26-22)12-13-19(20)25-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3
InChIKeyHLNXZSUXGMFAQG-UHFFFAOYSA-N
XLogP5.94
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 2974783
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20993409
2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole
CID 126198654
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate
CID 2973514
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 6175429
5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline
CID 71567260
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole
CID 7919383
2-[3,4-bis(phenylmethoxy)phenyl]-1,3-thiazole
CID 25131159
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990403
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole (CID 126197669) is 2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole is CCOc1cc(-c2nc3ccccc3s2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole?
The InChIKey is HLNXZSUXGMFAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-2-24-20-14-17(22-23-18-10-6-7-11-21(18)26-22)12-13-19(20)25-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3.
What are the key properties of 2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole?
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole has a molecular weight of 361.47 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 126197669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).