2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid

C9H9ClN2O3S — CID 82365787

IUPAC2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid
SMILESNNC(=O)CSc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H9ClN2O3S/c10-7-2-1-5(3-6(7)9(14)15)16-4-8(13)12-11/h1-3H,4,11H2,(H,12,13)(H,14,15)
InChIKeyTVWROIMQXWAJSV-UHFFFAOYSA-N
MW260.70 g/mol
LogP1.12
Rot. Bonds4

About 2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid

2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid (PubChem CID 82365787) has the molecular formula C9H9ClN2O3S and a molecular weight of 260.70 g/mol. Its IUPAC name is 2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid
PubChem CID82365787
Molecular FormulaC9H9ClN2O3S
Molecular Weight260.70 g/mol
Exact Mass260.00
IUPAC Name2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid
SMILESNNC(=O)CSc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H9ClN2O3S/c10-7-2-1-5(3-6(7)9(14)15)16-4-8(13)12-11/h1-3H,4,11H2,(H,12,13)(H,14,15)
InChIKeyTVWROIMQXWAJSV-UHFFFAOYSA-N
XLogP1.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637
2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid
CID 82365816
2-phenylsulfanylacetohydrazide
CID 7037418
2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095251
5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid
CID 113371607
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18895956
5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 5303183
N-[2-(4-amino-3-chlorophenyl)sulfanylacetyl]benzamide
CID 79130535
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide
CID 71995493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid?
The IUPAC name of 2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid (CID 82365787) is 2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid is NNC(=O)CSc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid?
The InChIKey is TVWROIMQXWAJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3S/c10-7-2-1-5(3-6(7)9(14)15)16-4-8(13)12-11/h1-3H,4,11H2,(H,12,13)(H,14,15).
What are the key properties of 2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid?
2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid has a molecular weight of 260.70 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid is sourced from PubChem (CID 82365787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).