but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane

C26H38N2OS — CID 143398417

IUPACbut-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane
SMILESC=CCC.CC.Cc1ccc2nc(-c3ccc(NCCC(C)(C)CO)cc3)sc2c1
InChIInChI=1S/C20H24N2OS.C4H8.C2H6/c1-14-4-9-17-18(12-14)24-19(22-17)15-5-7-16(8-6-15)21-11-10-20(2,3)13-23;1-3-4-2;1-2/h4-9,12,21,23H,10-11,13H2,1-3H3;3H,1,4H2,2H3;1-2H3
InChIKeyQWPGFKCWRWBWIK-UHFFFAOYSA-N
MW426.67 g/mol
LogP7.70
Rot. Bonds7

About but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane

but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane (PubChem CID 143398417) has the molecular formula C26H38N2OS and a molecular weight of 426.67 g/mol. Its IUPAC name is but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane.

Molecular Properties

Compound Namebut-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane
PubChem CID143398417
Molecular FormulaC26H38N2OS
Molecular Weight426.67 g/mol
Exact Mass426.27
IUPAC Namebut-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane
SMILESC=CCC.CC.Cc1ccc2nc(-c3ccc(NCCC(C)(C)CO)cc3)sc2c1
InChIInChI=1S/C20H24N2OS.C4H8.C2H6/c1-14-4-9-17-18(12-14)24-19(22-17)15-5-7-16(8-6-15)21-11-10-20(2,3)13-23;1-3-4-2;1-2/h4-9,12,21,23H,10-11,13H2,1-3H3;3H,1,4H2,2H3;1-2H3
InChIKeyQWPGFKCWRWBWIK-UHFFFAOYSA-N
XLogP7.70
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine
CID 59230776
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
4-(6-methyl-1,3-benzothiazol-2-yl)-N-(propylsulfamoyl)aniline
CID 110620092
N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 4007933
N-ethyl-4-methyl-4-[3-methyl-3-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]propanoylamino]butoxy]hexanamide
CID 123712911
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023

Frequently Asked Questions

What is the IUPAC name of but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane?
The IUPAC name of but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane (CID 143398417) is but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane.
What is the SMILES notation for but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane?
The canonical SMILES for but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane is C=CCC.CC.Cc1ccc2nc(-c3ccc(NCCC(C)(C)CO)cc3)sc2c1.
What is the InChIKey of but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane?
The InChIKey is QWPGFKCWRWBWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.C4H8.C2H6/c1-14-4-9-17-18(12-14)24-19(22-17)15-5-7-16(8-6-15)21-11-10-20(2,3)13-23;1-3-4-2;1-2/h4-9,12,21,23H,10-11,13H2,1-3H3;3H,1,4H2,2H3;1-2H3.
What are the key properties of but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane?
but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane has a molecular weight of 426.67 g/mol, XLogP of 7.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane is sourced from PubChem (CID 143398417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).