1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene

C27H39NOS — CID 168913216

IUPAC1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene
SMILESC=C=C.CC.CC(C)(C)C.CCc1cccc(CC(O)c2nc3ccccc3s2)c1
InChIInChI=1S/C17H17NOS.C5H12.C3H4.C2H6/c1-2-12-6-5-7-13(10-12)11-15(19)17-18-14-8-3-4-9-16(14)20-17;1-5(2,3)4;1-3-2;1-2/h3-10,15,19H,2,11H2,1H3;1-4H3;1-2H2;1-2H3
InChIKeyGOZIASBFNSWMRL-UHFFFAOYSA-N
MW425.68 g/mol
LogP8.17
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene

1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene (PubChem CID 168913216) has the molecular formula C27H39NOS and a molecular weight of 425.68 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene
PubChem CID168913216
Molecular FormulaC27H39NOS
Molecular Weight425.68 g/mol
Exact Mass425.28
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene
SMILESC=C=C.CC.CC(C)(C)C.CCc1cccc(CC(O)c2nc3ccccc3s2)c1
InChIInChI=1S/C17H17NOS.C5H12.C3H4.C2H6/c1-2-12-6-5-7-13(10-12)11-15(19)17-18-14-8-3-4-9-16(14)20-17;1-5(2,3)4;1-3-2;1-2/h3-10,15,19H,2,11H2,1H3;1-4H3;1-2H2;1-2H3
InChIKeyGOZIASBFNSWMRL-UHFFFAOYSA-N
XLogP8.17
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine
CID 168913459
1-(1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 43314691
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-ethylphenyl)acetamide
CID 9047840
3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline
CID 168913566
2-amino-1-(1,3-benzothiazol-2-yl)-3-phenylpropan-1-ol;hydrochloride
CID 22284169
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine
CID 168913340
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878
(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol
CID 10856987
2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol
CID 177341624
3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane
CID 168913396

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene (CID 168913216) is 1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene is C=C=C.CC.CC(C)(C)C.CCc1cccc(CC(O)c2nc3ccccc3s2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene?
The InChIKey is GOZIASBFNSWMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS.C5H12.C3H4.C2H6/c1-2-12-6-5-7-13(10-12)11-15(19)17-18-14-8-3-4-9-16(14)20-17;1-5(2,3)4;1-3-2;1-2/h3-10,15,19H,2,11H2,1H3;1-4H3;1-2H2;1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene?
1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene has a molecular weight of 425.68 g/mol, XLogP of 8.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene is sourced from PubChem (CID 168913216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).