5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid

C13H10BrNO4S — CID 63941385

IUPAC5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)o1)Nc1cccc(Br)c1
InChIInChI=1S/C13H10BrNO4S/c14-8-2-1-3-9(6-8)15-11(16)7-20-12-5-4-10(19-12)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKeyJEMZJLBLPGSZEJ-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.47
Rot. Bonds5

About 5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid

5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid (PubChem CID 63941385) has the molecular formula C13H10BrNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
PubChem CID63941385
Molecular FormulaC13H10BrNO4S
Molecular Weight356.20 g/mol
Exact Mass354.95
IUPAC Name5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)o1)Nc1cccc(Br)c1
InChIInChI=1S/C13H10BrNO4S/c14-8-2-1-3-9(6-8)15-11(16)7-20-12-5-4-10(19-12)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKeyJEMZJLBLPGSZEJ-UHFFFAOYSA-N
XLogP3.47
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941208
5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942163
N-(3-bromophenyl)-2-(4-nitrophenyl)sulfanylacetamide
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CID 4237422
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
N-(3-bromophenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7755220
2-(2-amino-5-methylphenyl)sulfanyl-N-(3-bromophenyl)acetamide
CID 79142821
N-(3-bromophenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7765787
N,4-bis(3-bromophenyl)-3-oxobutanamide
CID 159771681
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 40918479
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 52736699
N-(3-bromophenyl)-2-(morpholin-4-ylamino)acetamide
CID 83021926

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid (CID 63941385) is 5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid is O=C(CSc1ccc(C(=O)O)o1)Nc1cccc(Br)c1.
What is the InChIKey of 5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The InChIKey is JEMZJLBLPGSZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4S/c14-8-2-1-3-9(6-8)15-11(16)7-20-12-5-4-10(19-12)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18).
What are the key properties of 5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid has a molecular weight of 356.20 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromoanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63941385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).