ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate

C17H16N4O3S — CID 7474075

IUPACethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1nnnn1-c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C17H16N4O3S/c1-2-24-16(23)15(12-6-4-3-5-7-12)25-17-18-19-20-21(17)13-8-10-14(22)11-9-13/h3-11,15,22H,2H2,1H3/t15-/m0/s1
InChIKeyBSECPDDLPVVILP-HNNXBMFYSA-N
MW356.41 g/mol
LogP2.76
Rot. Bonds6

About ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate

ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate (PubChem CID 7474075) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
PubChem CID7474075
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Nameethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1nnnn1-c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C17H16N4O3S/c1-2-24-16(23)15(12-6-4-3-5-7-12)25-17-18-19-20-21(17)13-8-10-14(22)11-9-13/h3-11,15,22H,2H2,1H3/t15-/m0/s1
InChIKeyBSECPDDLPVVILP-HNNXBMFYSA-N
XLogP2.76
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51299112
1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
CID 91248510
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
CID 63098412
ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
CID 13457848
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 18076417
(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 2470775
ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 106676893
(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7865405
methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate
CID 79398462

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate (CID 7474075) is ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate is CCOC(=O)[C@@H](Sc1nnnn1-c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate?
The InChIKey is BSECPDDLPVVILP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-2-24-16(23)15(12-6-4-3-5-7-12)25-17-18-19-20-21(17)13-8-10-14(22)11-9-13/h3-11,15,22H,2H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate?
ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate has a molecular weight of 356.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate is sourced from PubChem (CID 7474075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).