2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid

C11H12ClNO4S — CID 104569778

IUPAC2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc(Cl)c(NC(=O)CSCC(=O)O)c1
InChIInChI=1S/C11H12ClNO4S/c1-17-7-2-3-8(12)9(4-7)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyUEOWNUQFHIBKKN-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.10
Rot. Bonds6

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

2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569778) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569778
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc(Cl)c(NC(=O)CSCC(=O)O)c1
InChIInChI=1S/C11H12ClNO4S/c1-17-7-2-3-8(12)9(4-7)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyUEOWNUQFHIBKKN-UHFFFAOYSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 1484176
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
N-(2-chloro-5-methoxyphenyl)-2-(2-hydroxyphenyl)acetamide
CID 80741109
N-(2,5-dichlorophenyl)-2-[2-(4-methoxyphenoxy)ethylsulfanyl]acetamide
CID 31089312
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
2-[2-(2-chloro-5-sulfamoylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569457
N-(2-chloro-5-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47423695
N-(2-chloro-5-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 86847323
2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 26877190
2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569170

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid (CID 104569778) is 2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid is COc1ccc(Cl)c(NC(=O)CSCC(=O)O)c1.
What is the InChIKey of 2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is UEOWNUQFHIBKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-17-7-2-3-8(12)9(4-7)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 289.74 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).