4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid

C16H13N5O5S — CID 157046604

IUPAC4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SC[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13N5O5S/c22-14(10-1-7-13(8-2-10)21(25)26)9-27-16-17-18-19-20(16)12-5-3-11(4-6-12)15(23)24/h1-8,14,22H,9H2,(H,23,24)/t14-/m1/s1
InChIKeyNGIGDBVQVNDJAS-CQSZACIVSA-N
MW387.38 g/mol
LogP2.09
Rot. Bonds7

About 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 157046604) has the molecular formula C16H13N5O5S and a molecular weight of 387.38 g/mol. Its IUPAC name is 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID157046604
Molecular FormulaC16H13N5O5S
Molecular Weight387.38 g/mol
Exact Mass387.06
IUPAC Name4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SC[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13N5O5S/c22-14(10-1-7-13(8-2-10)21(25)26)9-27-16-17-18-19-20(16)12-5-3-11(4-6-12)15(23)24/h1-8,14,22H,9H2,(H,23,24)/t14-/m1/s1
InChIKeyNGIGDBVQVNDJAS-CQSZACIVSA-N
XLogP2.09
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373387
4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373364
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid
CID 162373388
1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2883326
4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373381
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethanone
CID 1305905
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 157046604) is 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2SC[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is NGIGDBVQVNDJAS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13N5O5S/c22-14(10-1-7-13(8-2-10)21(25)26)9-27-16-17-18-19-20(16)12-5-3-11(4-6-12)15(23)24/h1-8,14,22H,9H2,(H,23,24)/t14-/m1/s1.
What are the key properties of 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 387.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 157046604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).