methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate

C17H15NO3S2 — CID 46184555

IUPACmethyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
SMILESCOC(=O)c1c(CSc2nc3ccccc3s2)cccc1OC
InChIInChI=1S/C17H15NO3S2/c1-20-13-8-5-6-11(15(13)16(19)21-2)10-22-17-18-12-7-3-4-9-14(12)23-17/h3-9H,10H2,1-2H3
InChIKeyRJMVJRWYZJXGTD-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.38
Rot. Bonds5

About methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate

methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate (PubChem CID 46184555) has the molecular formula C17H15NO3S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
PubChem CID46184555
Molecular FormulaC17H15NO3S2
Molecular Weight345.45 g/mol
Exact Mass345.05
IUPAC Namemethyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
SMILESCOC(=O)c1c(CSc2nc3ccccc3s2)cccc1OC
InChIInChI=1S/C17H15NO3S2/c1-20-13-8-5-6-11(15(13)16(19)21-2)10-22-17-18-12-7-3-4-9-14(12)23-17/h3-9H,10H2,1-2H3
InChIKeyRJMVJRWYZJXGTD-UHFFFAOYSA-N
XLogP4.38
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7465237
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one
CID 25232374
[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803309
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 851293
[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803319
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
CID 6873026
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
(2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile
CID 58066442
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5438923
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513187

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate?
The IUPAC name of methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate (CID 46184555) is methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate is COC(=O)c1c(CSc2nc3ccccc3s2)cccc1OC.
What is the InChIKey of methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate?
The InChIKey is RJMVJRWYZJXGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S2/c1-20-13-8-5-6-11(15(13)16(19)21-2)10-22-17-18-12-7-3-4-9-14(12)23-17/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate?
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate has a molecular weight of 345.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate is sourced from PubChem (CID 46184555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).