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

C17H13FN4O3S — CID 1175830

IUPACmethyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13FN4O3S/c1-25-16(24)12-4-8-14(9-5-12)22-17(19-20-21-22)26-10-15(23)11-2-6-13(18)7-3-11/h2-9H,10H2,1H3
InChIKeyMIQWNHZXRRXUBV-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.56
Rot. Bonds6

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

methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 1175830) has the molecular formula C17H13FN4O3S and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID1175830
Molecular FormulaC17H13FN4O3S
Molecular Weight372.38 g/mol
Exact Mass372.07
IUPAC Namemethyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13FN4O3S/c1-25-16(24)12-4-8-14(9-5-12)22-17(19-20-21-22)26-10-15(23)11-2-6-13(18)7-3-11/h2-9H,10H2,1H3
InChIKeyMIQWNHZXRRXUBV-UHFFFAOYSA-N
XLogP2.56
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561394
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
methyl 4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1037954
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980909
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163976367
methyl 2-[1-(4-carbamoylphenyl)tetrazol-5-yl]sulfanylacetate
CID 726072
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 3189409

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (CID 1175830) is methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is MIQWNHZXRRXUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S/c1-25-16(24)12-4-8-14(9-5-12)22-17(19-20-21-22)26-10-15(23)11-2-6-13(18)7-3-11/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate has a molecular weight of 372.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 1175830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).