1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol

C19H21NO2S2 — CID 127243975

IUPAC1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)CSc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C19H21NO2S2/c1-12-8-13(2)18(14(3)9-12)22-10-15(21)11-23-19-20-16-6-4-5-7-17(16)24-19/h4-9,15,21H,10-11H2,1-3H3
InChIKeyRWZGOACUZPEYNW-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.75
Rot. Bonds6

About 1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol

1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol (PubChem CID 127243975) has the molecular formula C19H21NO2S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
PubChem CID127243975
Molecular FormulaC19H21NO2S2
Molecular Weight359.52 g/mol
Exact Mass359.10
IUPAC Name1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)CSc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C19H21NO2S2/c1-12-8-13(2)18(14(3)9-12)22-10-15(21)11-23-19-20-16-6-4-5-7-17(16)24-19/h4-9,15,21H,10-11H2,1-3H3
InChIKeyRWZGOACUZPEYNW-UHFFFAOYSA-N
XLogP4.75
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 127243999
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64615749
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
CID 3387568
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxy-N-methylpropan-2-amine
CID 107511245
1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol bromide
CID 166626125

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol (CID 127243975) is 1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(OCC(O)CSc2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The InChIKey is RWZGOACUZPEYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S2/c1-12-8-13(2)18(14(3)9-12)22-10-15(21)11-23-19-20-16-6-4-5-7-17(16)24-19/h4-9,15,21H,10-11H2,1-3H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol?
1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol has a molecular weight of 359.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 127243975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).