methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate

C14H16FN3O2S — CID 133449589

IUPACmethyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
SMILESCCCc1nnc(NCc2cc(C(=O)OC)ccc2F)s1
InChIInChI=1S/C14H16FN3O2S/c1-3-4-12-17-18-14(21-12)16-8-10-7-9(13(19)20-2)5-6-11(10)15/h5-7H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyZWBUDWPRLBKYQS-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.03
Rot. Bonds6

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

methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate (PubChem CID 133449589) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
PubChem CID133449589
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Namemethyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
SMILESCCCc1nnc(NCc2cc(C(=O)OC)ccc2F)s1
InChIInChI=1S/C14H16FN3O2S/c1-3-4-12-17-18-14(21-12)16-8-10-7-9(13(19)20-2)5-6-11(10)15/h5-7H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyZWBUDWPRLBKYQS-UHFFFAOYSA-N
XLogP3.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate (CID 133449589) is methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate is CCCc1nnc(NCc2cc(C(=O)OC)ccc2F)s1.
What is the InChIKey of methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The InChIKey is ZWBUDWPRLBKYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-3-4-12-17-18-14(21-12)16-8-10-7-9(13(19)20-2)5-6-11(10)15/h5-7H,3-4,8H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 133449589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).