methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate

C14H17NO3S2 — CID 14749903

IUPACmethyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate
SMILESCOC(=O)CCCCCSc1nc2c(O)cccc2s1
InChIInChI=1S/C14H17NO3S2/c1-18-12(17)8-3-2-4-9-19-14-15-13-10(16)6-5-7-11(13)20-14/h5-7,16H,2-4,8-9H2,1H3
InChIKeyGEMJZWLYZUWBRH-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.83
Rot. Bonds7

About methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate

methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate (PubChem CID 14749903) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate
PubChem CID14749903
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Namemethyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate
SMILESCOC(=O)CCCCCSc1nc2c(O)cccc2s1
InChIInChI=1S/C14H17NO3S2/c1-18-12(17)8-3-2-4-9-19-14-15-13-10(16)6-5-7-11(13)20-14/h5-7,16H,2-4,8-9H2,1H3
InChIKeyGEMJZWLYZUWBRH-UHFFFAOYSA-N
XLogP3.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.83
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

methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
CID 17368558
methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate
CID 70914818
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 160953355
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)
CID 88662627

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate?
The IUPAC name of methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate (CID 14749903) is methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate.
What is the SMILES notation for methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate?
The canonical SMILES for methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate is COC(=O)CCCCCSc1nc2c(O)cccc2s1.
What is the InChIKey of methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate?
The InChIKey is GEMJZWLYZUWBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-18-12(17)8-3-2-4-9-19-14-15-13-10(16)6-5-7-11(13)20-14/h5-7,16H,2-4,8-9H2,1H3.
What are the key properties of methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate?
methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate has a molecular weight of 311.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate is sourced from PubChem (CID 14749903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).