methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate

C12H12N2O2S2 — CID 701100

IUPACmethyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(C)s2)cc1
InChIInChI=1S/C12H12N2O2S2/c1-8-13-14-12(18-8)17-7-9-3-5-10(6-4-9)11(15)16-2/h3-6H,7H2,1-2H3
InChIKeyIJCRIPJXXKVIQV-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.93
Rot. Bonds4

About methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate

methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 701100) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID701100
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Namemethyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(C)s2)cc1
InChIInChI=1S/C12H12N2O2S2/c1-8-13-14-12(18-8)17-7-9-3-5-10(6-4-9)11(15)16-2/h3-6H,7H2,1-2H3
InChIKeyIJCRIPJXXKVIQV-UHFFFAOYSA-N
XLogP2.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

Methyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
CID 2384734
4-{[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoic acid
CID 726031
Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
CID 977678
Methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
CID 660933
4-[2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid
CID 90666519
Methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate
CID 172533210
2-Nonyl-5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazole
CID 23035824
3-Fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 63099991
4-Fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 63099992
5-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 63292840
3-Fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 81544245
Methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate
CID 84587224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (CID 701100) is methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(C)s2)cc1.
What is the InChIKey of methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is IJCRIPJXXKVIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-8-13-14-12(18-8)17-7-9-3-5-10(6-4-9)11(15)16-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 280.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 701100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).