methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate

C14H16N2O3S2 — CID 2391304

IUPACmethyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSC2=NCCS2)cc1
InChIInChI=1S/C14H16N2O3S2/c1-19-13(18)11-4-2-10(3-5-11)8-16-12(17)9-21-14-15-6-7-20-14/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyGERAOQKEZRFYFG-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.93
Rot. Bonds5

About methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate

methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate (PubChem CID 2391304) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
PubChem CID2391304
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Namemethyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSC2=NCCS2)cc1
InChIInChI=1S/C14H16N2O3S2/c1-19-13(18)11-4-2-10(3-5-11)8-16-12(17)9-21-14-15-6-7-20-14/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyGERAOQKEZRFYFG-UHFFFAOYSA-N
XLogP1.93
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate (CID 2391304) is methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSC2=NCCS2)cc1.
What is the InChIKey of methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
The InChIKey is GERAOQKEZRFYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-19-13(18)11-4-2-10(3-5-11)8-16-12(17)9-21-14-15-6-7-20-14/h2-5H,6-9H2,1H3,(H,16,17).
What are the key properties of methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate has a molecular weight of 324.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 2391304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).