methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate

C10H6ClFN2O2S — CID 103186726

IUPACmethyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2nsnc2Cl)c1
InChIInChI=1S/C10H6ClFN2O2S/c1-16-10(15)6-2-5(3-7(12)4-6)8-9(11)14-17-13-8/h2-4H,1H3
InChIKeyPGLYZZDFSQUDMA-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.78
Rot. Bonds2

About methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate

methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate (PubChem CID 103186726) has the molecular formula C10H6ClFN2O2S and a molecular weight of 272.69 g/mol. Its IUPAC name is methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate
PubChem CID103186726
Molecular FormulaC10H6ClFN2O2S
Molecular Weight272.69 g/mol
Exact Mass271.98
IUPAC Namemethyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2nsnc2Cl)c1
InChIInChI=1S/C10H6ClFN2O2S/c1-16-10(15)6-2-5(3-7(12)4-6)8-9(11)14-17-13-8/h2-4H,1H3
InChIKeyPGLYZZDFSQUDMA-UHFFFAOYSA-N
XLogP2.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate
CID 103186711
methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate
CID 136770482
methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate
CID 106522928
methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate
CID 106763136
methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate
CID 106681057
methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate
CID 103186582
methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate
CID 136770487
methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
CID 103186373
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
methyl 3-fluoro-5-(5-methyl-2-oxo-1H-pyrimidin-6-yl)benzoate
CID 106522923

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate?
The IUPAC name of methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate (CID 103186726) is methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate?
The canonical SMILES for methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate is COC(=O)c1cc(F)cc(-c2nsnc2Cl)c1.
What is the InChIKey of methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate?
The InChIKey is PGLYZZDFSQUDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O2S/c1-16-10(15)6-2-5(3-7(12)4-6)8-9(11)14-17-13-8/h2-4H,1H3.
What are the key properties of methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate?
methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate has a molecular weight of 272.69 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate is sourced from PubChem (CID 103186726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).