4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol

C13H18N2OS2 — CID 64898227

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol
SMILESCCNC(CCO)CSc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS2/c1-2-14-10(7-8-16)9-17-13-15-11-5-3-4-6-12(11)18-13/h3-6,10,14,16H,2,7-9H2,1H3
InChIKeyRRALURBPYKHFNI-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.75
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol

4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol (PubChem CID 64898227) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol
PubChem CID64898227
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol
SMILESCCNC(CCO)CSc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS2/c1-2-14-10(7-8-16)9-17-13-15-11-5-3-4-6-12(11)18-13/h3-6,10,14,16H,2,7-9H2,1H3
InChIKeyRRALURBPYKHFNI-UHFFFAOYSA-N
XLogP2.75
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxy-N-methylpropan-2-amine
CID 107511245
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol
CID 111449592
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 173401970
3-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-1-ol
CID 115723090
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol (CID 64898227) is 4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol is CCNC(CCO)CSc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol?
The InChIKey is RRALURBPYKHFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-2-14-10(7-8-16)9-17-13-15-11-5-3-4-6-12(11)18-13/h3-6,10,14,16H,2,7-9H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol?
4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol has a molecular weight of 282.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol is sourced from PubChem (CID 64898227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).