2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid

C10H9ClFNO3S — CID 107363768

IUPAC2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C10H9ClFNO3S/c11-6-1-7(12)3-8(2-6)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyZEMUUKWKVIFEKF-UHFFFAOYSA-N
MW277.70 g/mol
LogP2.24
Rot. Bonds5

About 2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 107363768) has the molecular formula C10H9ClFNO3S and a molecular weight of 277.70 g/mol. Its IUPAC name is 2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID107363768
Molecular FormulaC10H9ClFNO3S
Molecular Weight277.70 g/mol
Exact Mass277.00
IUPAC Name2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C10H9ClFNO3S/c11-6-1-7(12)3-8(2-6)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyZEMUUKWKVIFEKF-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-(2,6-dichloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570285
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
2-[2-(3-chloro-5-fluoroanilino)-2-oxoethoxy]acetic acid
CID 107363764
2-[(3-chloro-5-fluorophenyl)carbamoylamino]acetic acid
CID 107368671
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107368755
2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107368764
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
N-(3-chloro-5-fluorophenyl)-3-(ethylamino)propanamide
CID 107365757
2-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 993101
2-[2-[2-[(3,5-dichlorophenyl)carbamoyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 2822664
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2732308
2-(3-aminopropylsulfanyl)-N-(3,5-difluorophenyl)acetamide
CID 66220054

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid (CID 107363768) is 2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ZEMUUKWKVIFEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3S/c11-6-1-7(12)3-8(2-6)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-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3-chloro-5-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-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 107363768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).