3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid

C23H23N5O3S — CID 166839996

IUPAC3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid
SMILESO=C(CS[C@H]1NNNN1c1cccc(C(=O)O)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N5O3S/c29-20(24-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17)15-32-23-25-26-27-28(23)19-13-7-12-18(14-19)22(30)31/h1-14,21,23,25-27H,15H2,(H,24,29)(H,30,31)/t23-/m0/s1
InChIKeyQRRWYUCSYRHBFS-QHCPKHFHSA-N
MW449.54 g/mol
LogP2.64
Rot. Bonds8

About 3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid

3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid (PubChem CID 166839996) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid
PubChem CID166839996
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid
SMILESO=C(CS[C@H]1NNNN1c1cccc(C(=O)O)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N5O3S/c29-20(24-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17)15-32-23-25-26-27-28(23)19-13-7-12-18(14-19)22(30)31/h1-14,21,23,25-27H,15H2,(H,24,29)(H,30,31)/t23-/m0/s1
InChIKeyQRRWYUCSYRHBFS-QHCPKHFHSA-N
XLogP2.64
TPSA105.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid (CID 166839996) is 3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid is O=C(CS[C@H]1NNNN1c1cccc(C(=O)O)c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid?
The InChIKey is QRRWYUCSYRHBFS-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-20(24-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17)15-32-23-25-26-27-28(23)19-13-7-12-18(14-19)22(30)31/h1-14,21,23,25-27H,15H2,(H,24,29)(H,30,31)/t23-/m0/s1.
What are the key properties of 3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid?
3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid has a molecular weight of 449.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 166839996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).