5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid

C14H12ClNO4S — CID 28896163

IUPAC5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(CSCc1ccc(C(=O)O)o1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO4S/c15-9-1-3-10(4-2-9)16-13(17)8-21-7-11-5-6-12(20-11)14(18)19/h1-6H,7-8H2,(H,16,17)(H,18,19)
InChIKeyZJRWOHWCFTYZPK-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.50
Rot. Bonds6

About 5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid

5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 28896163) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID28896163
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(CSCc1ccc(C(=O)O)o1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO4S/c15-9-1-3-10(4-2-9)16-13(17)8-21-7-11-5-6-12(20-11)14(18)19/h1-6H,7-8H2,(H,16,17)(H,18,19)
InChIKeyZJRWOHWCFTYZPK-UHFFFAOYSA-N
XLogP3.50
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 114792304
5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
CID 28896261
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 6969899
5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid
CID 79993972
2-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 2075802
N-(4-chlorophenyl)-5-(hydroxymethyl)furan-2-carboxamide
CID 71861123
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
N-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetamide
CID 9145872
(4-chlorophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812349
5-[(4-chlorophenyl)sulfanylmethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 2804180

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid (CID 28896163) is 5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid is O=C(CSCc1ccc(C(=O)O)o1)Nc1ccc(Cl)cc1.
What is the InChIKey of 5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is ZJRWOHWCFTYZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c15-9-1-3-10(4-2-9)16-13(17)8-21-7-11-5-6-12(20-11)14(18)19/h1-6H,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid?
5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 325.77 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 28896163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).