(2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid

C9H7F4N5O2S — CID 118619927

IUPAC(2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(NN[C@@H](CS)C(=O)O)c(F)c1F
InChIInChI=1S/C9H7F4N5O2S/c10-3-5(12)8(17-18-14)6(13)4(11)7(3)16-15-2(1-21)9(19)20/h2,15-16,21H,1H2,(H,19,20)/t2-/m0/s1
InChIKeyTXOXRDLJCHJREQ-REOHCLBHSA-N
MW325.25 g/mol
LogP2.48
Rot. Bonds6

About (2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid

(2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid (PubChem CID 118619927) has the molecular formula C9H7F4N5O2S and a molecular weight of 325.25 g/mol. Its IUPAC name is (2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid
PubChem CID118619927
Molecular FormulaC9H7F4N5O2S
Molecular Weight325.25 g/mol
Exact Mass325.03
IUPAC Name(2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(NN[C@@H](CS)C(=O)O)c(F)c1F
InChIInChI=1S/C9H7F4N5O2S/c10-3-5(12)8(17-18-14)6(13)4(11)7(3)16-15-2(1-21)9(19)20/h2,15-16,21H,1H2,(H,19,20)/t2-/m0/s1
InChIKeyTXOXRDLJCHJREQ-REOHCLBHSA-N
XLogP2.48
TPSA110.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)hydrazinyl]-3-sulfanylpropanoic acid
CID 124669092
2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 21151166
2-(2-diazohydrazinyl)-3-sulfanylpropanoic acid
CID 134588885
1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
CID 14642570
2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one
CID 175094225
(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid
CID 175742522
4-azido-2,3,5,6-tetrafluoro-N-(trimethoxysilylmethyl)benzamide
CID 59753258
(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid
CID 21157216
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid
CID 54314797
[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate
CID 162503508
(2R)-2-(silylamino)-3-sulfanylpropanoic acid
CID 175735722

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid (CID 118619927) is (2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid is [N-]=[N+]=Nc1c(F)c(F)c(NN[C@@H](CS)C(=O)O)c(F)c1F.
What is the InChIKey of (2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid?
The InChIKey is TXOXRDLJCHJREQ-REOHCLBHSA-N. The full InChI is InChI=1S/C9H7F4N5O2S/c10-3-5(12)8(17-18-14)6(13)4(11)7(3)16-15-2(1-21)9(19)20/h2,15-16,21H,1H2,(H,19,20)/t2-/m0/s1.
What are the key properties of (2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid?
(2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid has a molecular weight of 325.25 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-azido-2,3,5,6-tetrafluorophenyl)hydrazinyl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 118619927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).