2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid

C13H12FN3O3S — CID 163392526

IUPAC2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)CSc2ncc(C(=O)O)[nH]2)c1
InChIInChI=1S/C13H12FN3O3S/c1-7-2-3-8(14)9(4-7)16-11(18)6-21-13-15-5-10(17-13)12(19)20/h2-5H,6H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyPKGJQNBJEVDPBB-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.29
Rot. Bonds5

About 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid

2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid (PubChem CID 163392526) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid
PubChem CID163392526
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)CSc2ncc(C(=O)O)[nH]2)c1
InChIInChI=1S/C13H12FN3O3S/c1-7-2-3-8(14)9(4-7)16-11(18)6-21-13-15-5-10(17-13)12(19)20/h2-5H,6H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyPKGJQNBJEVDPBB-UHFFFAOYSA-N
XLogP2.29
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid (CID 163392526) is 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid is Cc1ccc(F)c(NC(=O)CSc2ncc(C(=O)O)[nH]2)c1.
What is the InChIKey of 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid?
The InChIKey is PKGJQNBJEVDPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-7-2-3-8(14)9(4-7)16-11(18)6-21-13-15-5-10(17-13)12(19)20/h2-5H,6H2,1H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid?
2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 163392526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).