methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C13H13NO2S2 — CID 4312670

IUPACmethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCc1csc(C)n1
InChIInChI=1S/C13H13NO2S2/c1-9-14-10(7-17-9)8-18-12-6-4-3-5-11(12)13(15)16-2/h3-7H,8H2,1-2H3
InChIKeyGQMLZYIGEUGAGE-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.53
Rot. Bonds4

About methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 4312670) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID4312670
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Namemethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCc1csc(C)n1
InChIInChI=1S/C13H13NO2S2/c1-9-14-10(7-17-9)8-18-12-6-4-3-5-11(12)13(15)16-2/h3-7H,8H2,1-2H3
InChIKeyGQMLZYIGEUGAGE-UHFFFAOYSA-N
XLogP3.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 4312670) is methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is COC(=O)c1ccccc1SCc1csc(C)n1.
What is the InChIKey of methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is GQMLZYIGEUGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-9-14-10(7-17-9)8-18-12-6-4-3-5-11(12)13(15)16-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 279.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 4312670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).