3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol

C25H25NO5S2 — CID 46206407

IUPAC3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol
SMILESO=S(=O)(c1nc2ccccc2s1)C(COCc1ccccc1)C(O)COCc1ccccc1
InChIInChI=1S/C25H25NO5S2/c27-22(17-30-15-19-9-3-1-4-10-19)24(18-31-16-20-11-5-2-6-12-20)33(28,29)25-26-21-13-7-8-14-23(21)32-25/h1-14,22,24,27H,15-18H2
InChIKeyDBBNMTLXSIJGDI-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.23
Rot. Bonds11

About 3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol

3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol (PubChem CID 46206407) has the molecular formula C25H25NO5S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol
PubChem CID46206407
Molecular FormulaC25H25NO5S2
Molecular Weight483.61 g/mol
Exact Mass483.12
IUPAC Name3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol
SMILESO=S(=O)(c1nc2ccccc2s1)C(COCc1ccccc1)C(O)COCc1ccccc1
InChIInChI=1S/C25H25NO5S2/c27-22(17-30-15-19-9-3-1-4-10-19)24(18-31-16-20-11-5-2-6-12-20)33(28,29)25-26-21-13-7-8-14-23(21)32-25/h1-14,22,24,27H,15-18H2
InChIKeyDBBNMTLXSIJGDI-UHFFFAOYSA-N
XLogP4.23
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-phenylmethoxy-1,3-benzothiazole-2-sulfonamide
CID 69015020
methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate
CID 46206080
2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole
CID 122379582
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 50915696
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole
CID 163319839
2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid
CID 174474202
CID 174569187
CID 174569187
1-(1,3-benzothiazol-2-ylmethoxy)propan-2-ol
CID 45077749

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol (CID 46206407) is 3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol is O=S(=O)(c1nc2ccccc2s1)C(COCc1ccccc1)C(O)COCc1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol?
The InChIKey is DBBNMTLXSIJGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S2/c27-22(17-30-15-19-9-3-1-4-10-19)24(18-31-16-20-11-5-2-6-12-20)33(28,29)25-26-21-13-7-8-14-23(21)32-25/h1-14,22,24,27H,15-18H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol?
3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol has a molecular weight of 483.61 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol is sourced from PubChem (CID 46206407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).