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

C15H14N4O2S2 — CID 47087866

IUPACmethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CSc3nncn3C)cs2)cc1
InChIInChI=1S/C15H14N4O2S2/c1-19-9-16-18-15(19)23-8-12-7-22-13(17-12)10-3-5-11(6-4-10)14(20)21-2/h3-7,9H,8H2,1-2H3
InChIKeyLHHQUVKFKJPUMJ-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.02
Rot. Bonds5

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

methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 47087866) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
PubChem CID47087866
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Namemethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CSc3nncn3C)cs2)cc1
InChIInChI=1S/C15H14N4O2S2/c1-19-9-16-18-15(19)23-8-12-7-22-13(17-12)10-3-5-11(6-4-10)14(20)21-2/h3-7,9H,8H2,1-2H3
InChIKeyLHHQUVKFKJPUMJ-UHFFFAOYSA-N
XLogP3.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate
CID 47087871
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 7866892
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-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 52848679
methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 60606047
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
4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31104142
4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564824
N-(4-ethylphenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 7866554
methyl 4-[[2-(4-carbamoylphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 60564920
methyl 4-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
CID 18192876
2-(4-chlorophenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 7675706

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (CID 47087866) is methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CSc3nncn3C)cs2)cc1.
What is the InChIKey of methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The InChIKey is LHHQUVKFKJPUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-19-9-16-18-15(19)23-8-12-7-22-13(17-12)10-3-5-11(6-4-10)14(20)21-2/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 346.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 47087866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).