2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid

C11H11Cl2NO4S — CID 1484176

IUPAC2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1cc(NC(=O)CSCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO4S/c1-18-9-3-8(6(12)2-7(9)13)14-10(15)4-19-5-11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyJFBGBWPJTSVHAY-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.76
Rot. Bonds6

About 2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 1484176) has the molecular formula C11H11Cl2NO4S and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID1484176
Molecular FormulaC11H11Cl2NO4S
Molecular Weight324.19 g/mol
Exact Mass322.98
IUPAC Name2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1cc(NC(=O)CSCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO4S/c1-18-9-3-8(6(12)2-7(9)13)14-10(15)4-19-5-11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyJFBGBWPJTSVHAY-UHFFFAOYSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569778
2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569170
N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2-[2-(dimethylamino)-2-oxoethyl]sulfanylacetamide
CID 2765564
2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 26877190
2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
CID 115569395
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 9162762
N-(2-chloro-4,5-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 16602984
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
2-[2-(2-methoxy-5-sulfamoylanilino)-2-oxoethyl]sulfanylacetic acid
CID 115575110
N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513212
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid (CID 1484176) is 2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid is COc1cc(NC(=O)CSCC(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is JFBGBWPJTSVHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO4S/c1-18-9-3-8(6(12)2-7(9)13)14-10(15)4-19-5-11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 324.19 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 1484176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).