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

C17H15N5O3S — CID 1323060

IUPACmethyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H15N5O3S/c1-25-16(24)12-7-9-14(10-8-12)22-17(19-20-21-22)26-11-15(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,23)
InChIKeyDZXBIANYVWDBSF-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.18
Rot. Bonds6

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

methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate (PubChem CID 1323060) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
PubChem CID1323060
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Namemethyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H15N5O3S/c1-25-16(24)12-7-9-14(10-8-12)22-17(19-20-21-22)26-11-15(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,23)
InChIKeyDZXBIANYVWDBSF-UHFFFAOYSA-N
XLogP2.18
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1265628
N-(4-ethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 555650
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
N,N-diethyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 7762487
methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 3189409
N-(4-tert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 982894
4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 16649170
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 1175411
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4814756
methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 1175830

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate (CID 1323060) is methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate?
The InChIKey is DZXBIANYVWDBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-25-16(24)12-7-9-14(10-8-12)22-17(19-20-21-22)26-11-15(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,23).
What are the key properties of methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate?
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate has a molecular weight of 369.41 g/mol, XLogP of 2.18, 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-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 1323060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).