2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C17H14N4O4S — CID 175768430

IUPAC2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)CSc2nnnn2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H14N4O4S/c1-25-12-8-6-11(7-9-12)15(22)10-26-17-18-19-20-21(17)14-5-3-2-4-13(14)16(23)24/h2-9H,10H2,1H3,(H,23,24)
InChIKeyJHERYZPYOOORQC-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.34
Rot. Bonds7

About 2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 175768430) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID175768430
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)CSc2nnnn2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H14N4O4S/c1-25-12-8-6-11(7-9-12)15(22)10-26-17-18-19-20-21(17)14-5-3-2-4-13(14)16(23)24/h2-9H,10H2,1H3,(H,23,24)
InChIKeyJHERYZPYOOORQC-UHFFFAOYSA-N
XLogP2.34
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3537880
1-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 7863721
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 7661551
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4043984
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
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036
2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 3212975
1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7757146
(2R)-1-(4-methoxyphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7646996
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30967494

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 175768430) is 2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is COc1ccc(C(=O)CSc2nnnn2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is JHERYZPYOOORQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-25-12-8-6-11(7-9-12)15(22)10-26-17-18-19-20-21(17)14-5-3-2-4-13(14)16(23)24/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of 2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 370.39 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 175768430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).