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

C14H11N3O2S3 — CID 47087871

IUPACmethyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CSc3nncs3)cs2)cc1
InChIInChI=1S/C14H11N3O2S3/c1-19-13(18)10-4-2-9(3-5-10)12-16-11(6-20-12)7-21-14-17-15-8-22-14/h2-6,8H,7H2,1H3
InChIKeyLZSYHSWIADDFMC-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.74
Rot. Bonds5

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

methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate (PubChem CID 47087871) has the molecular formula C14H11N3O2S3 and a molecular weight of 349.46 g/mol. Its IUPAC name is methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate
PubChem CID47087871
Molecular FormulaC14H11N3O2S3
Molecular Weight349.46 g/mol
Exact Mass349.00
IUPAC Namemethyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CSc3nncs3)cs2)cc1
InChIInChI=1S/C14H11N3O2S3/c1-19-13(18)10-4-2-9(3-5-10)12-16-11(6-20-12)7-21-14-17-15-8-22-14/h2-6,8H,7H2,1H3
InChIKeyLZSYHSWIADDFMC-UHFFFAOYSA-N
XLogP3.74
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 47087866
methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 60606047
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
CID 47096398
methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 52848679
methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49312196
methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49311994
methyl 4-[[2-(4-carbamoylphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 60564920
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 55824722
4-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]benzamide
CID 47364833
methyl 4-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
CID 18192876
methyl 4-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 4794716
methyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]oxybenzoate
CID 7956863

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate (CID 47087871) is methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CSc3nncs3)cs2)cc1.
What is the InChIKey of methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate?
The InChIKey is LZSYHSWIADDFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S3/c1-19-13(18)10-4-2-9(3-5-10)12-16-11(6-20-12)7-21-14-17-15-8-22-14/h2-6,8H,7H2,1H3.
What are the key properties of methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate has a molecular weight of 349.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 47087871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).