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

C17H14FN5O3S — CID 1175403

IUPACmethyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C17H14FN5O3S/c1-26-16(25)11-6-8-12(9-7-11)23-17(20-21-22-23)27-10-15(24)19-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,24)
InChIKeyBBTBWLAGQXOCJC-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.32
Rot. Bonds6

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

methyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 1175403) has the molecular formula C17H14FN5O3S and a molecular weight of 387.40 g/mol. Its IUPAC name is methyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID1175403
Molecular FormulaC17H14FN5O3S
Molecular Weight387.40 g/mol
Exact Mass387.08
IUPAC Namemethyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C17H14FN5O3S/c1-26-16(25)11-6-8-12(9-7-11)23-17(20-21-22-23)27-10-15(24)19-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,24)
InChIKeyBBTBWLAGQXOCJC-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

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

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Related Compounds

methyl 4-{[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]amino}benzoate
CID 16755848
methyl 4-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755851
methyl 4-({5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755956
methyl 4-[(5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755849
methyl 4-[(5-{[(3,4-difluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755952
methyl 4-({5-[(cyclohexylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755955
4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzoic acid
CID 1071305
4-{5-[(2-Fluorophenyl)methylthio]-1,2,3,4-tetraazolyl}benzoic acid
CID 700564
4-(5-Benzylsulfanyltetrazol-1-yl)benzoic acid
CID 777746
Ethyl 3-[[4-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 2355810
Methyl 4-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16073050
methyl 4-(5-(methylthio)-1H-tetrazol-1-yl)benzoate
CID 713731

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (CID 1175403) is methyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1.
What is the InChIKey of methyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is BBTBWLAGQXOCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3S/c1-26-16(25)11-6-8-12(9-7-11)23-17(20-21-22-23)27-10-15(24)19-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,24).
What are the key properties of methyl 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 4-[5-[2-(2-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 4-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 1175403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).