2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid

C10H9ClFNO3S — CID 710279

IUPAC2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFNO3S/c11-7-3-6(1-2-8(7)12)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyMWAQQQBWXJNSMX-UHFFFAOYSA-N
MW277.70 g/mol
LogP2.24
Rot. Bonds5

About 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 710279) has the molecular formula C10H9ClFNO3S and a molecular weight of 277.70 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID710279
Molecular FormulaC10H9ClFNO3S
Molecular Weight277.70 g/mol
Exact Mass277.00
IUPAC Name2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFNO3S/c11-7-3-6(1-2-8(7)12)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyMWAQQQBWXJNSMX-UHFFFAOYSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 82182310
2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443101
N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide
CID 3393731
N-(3-chloro-4-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 2798260
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
N-(3-chloro-4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 7959729
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570274
2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 107363768
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569450
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid (CID 710279) is 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is MWAQQQBWXJNSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3S/c11-7-3-6(1-2-8(7)12)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 277.70 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 710279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).