methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

C17H14FN5O3S — CID 43811889

IUPACmethyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FN5O3S/c1-26-16(25)11-3-2-4-14(9-11)23-17(20-21-22-23)27-10-15(24)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,24)
InChIKeyRWLBIKZIMZYJHD-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.32
Rot. Bonds6

About methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 43811889) has the molecular formula C17H14FN5O3S and a molecular weight of 387.40 g/mol. Its IUPAC name is methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID43811889
Molecular FormulaC17H14FN5O3S
Molecular Weight387.40 g/mol
Exact Mass387.08
IUPAC Namemethyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FN5O3S/c1-26-16(25)11-3-2-4-14(9-11)23-17(20-21-22-23)27-10-15(24)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,24)
InChIKeyRWLBIKZIMZYJHD-UHFFFAOYSA-N
XLogP2.32
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (CID 43811889) is methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is RWLBIKZIMZYJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3S/c1-26-16(25)11-3-2-4-14(9-11)23-17(20-21-22-23)27-10-15(24)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,24).
What are the key properties of methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate has a molecular weight of 387.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 43811889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).