sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate

C25H38NNaO3S2 — CID 101138311

IUPACsodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate
SMILESCCCCCCCCC(Sc1nc2ccccc2s1)C(O)CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C25H39NO3S2.Na/c1-2-3-4-5-8-11-18-23(21(27)16-10-7-6-9-12-19-24(28)29)31-25-26-20-15-13-14-17-22(20)30-25;/h13-15,17,21,23,27H,2-12,16,18-19H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyUHNABWWMWKMAAO-UHFFFAOYSA-M
MW487.71 g/mol
LogP3.35
Rot. Bonds18

About sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate

sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate (PubChem CID 101138311) has the molecular formula C25H38NNaO3S2 and a molecular weight of 487.71 g/mol. Its IUPAC name is sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate.

Molecular Properties

Compound Namesodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate
PubChem CID101138311
Molecular FormulaC25H38NNaO3S2
Molecular Weight487.71 g/mol
Exact Mass487.22
IUPAC Namesodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate
SMILESCCCCCCCCC(Sc1nc2ccccc2s1)C(O)CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C25H39NO3S2.Na/c1-2-3-4-5-8-11-18-23(21(27)16-10-7-6-9-12-19-24(28)29)31-25-26-20-15-13-14-17-22(20)30-25;/h13-15,17,21,23,27H,2-12,16,18-19H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyUHNABWWMWKMAAO-UHFFFAOYSA-M
XLogP3.35
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.71
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
CID 89263862
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
tris(9,10-dihydroxyoctadecanoate);(9S,10R)-9,10-dihydroxyoctadecanoate;osmium(4+);tetrakis(oxygen(2-))
CID 173309325
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate
CID 46206080
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316

Frequently Asked Questions

What is the IUPAC name of sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate?
The IUPAC name of sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate (CID 101138311) is sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate.
What is the SMILES notation for sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate?
The canonical SMILES for sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate is CCCCCCCCC(Sc1nc2ccccc2s1)C(O)CCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate?
The InChIKey is UHNABWWMWKMAAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H39NO3S2.Na/c1-2-3-4-5-8-11-18-23(21(27)16-10-7-6-9-12-19-24(28)29)31-25-26-20-15-13-14-17-22(20)30-25;/h13-15,17,21,23,27H,2-12,16,18-19H2,1H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate?
sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate has a molecular weight of 487.71 g/mol, XLogP of 3.35, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate is sourced from PubChem (CID 101138311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).