4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol

C19H21NO3S2 — CID 5017341

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
SMILESCC(C(O)CSc1nc2ccccc2s1)C(O)c1ccc(CO)cc1
InChIInChI=1S/C19H21NO3S2/c1-12(18(23)14-8-6-13(10-21)7-9-14)16(22)11-24-19-20-15-4-2-3-5-17(15)25-19/h2-9,12,16,18,21-23H,10-11H2,1H3
InChIKeyUYNIRURQXGSLNE-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.61
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol

4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol (PubChem CID 5017341) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
PubChem CID5017341
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
SMILESCC(C(O)CSc1nc2ccccc2s1)C(O)c1ccc(CO)cc1
InChIInChI=1S/C19H21NO3S2/c1-12(18(23)14-8-6-13(10-21)7-9-14)16(22)11-24-19-20-15-4-2-3-5-17(15)25-19/h2-9,12,16,18,21-23H,10-11H2,1H3
InChIKeyUYNIRURQXGSLNE-UHFFFAOYSA-N
XLogP3.61
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol
CID 64898227
[6-(1,3-benzothiazol-2-ylsulfanyl)-3-pyridinyl]methanol
CID 80651110
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
CID 3387568

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol (CID 5017341) is 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol is CC(C(O)CSc1nc2ccccc2s1)C(O)c1ccc(CO)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol?
The InChIKey is UYNIRURQXGSLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-12(18(23)14-8-6-13(10-21)7-9-14)16(22)11-24-19-20-15-4-2-3-5-17(15)25-19/h2-9,12,16,18,21-23H,10-11H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol?
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol has a molecular weight of 375.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol is sourced from PubChem (CID 5017341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).