3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid

C16H13FN4O4S — CID 4858343

IUPAC3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid
SMILESCc1cc(NC(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)no1
InChIInChI=1S/C16H13FN4O4S/c1-9-6-13(20-25-9)19-14(22)8-26-16-18-7-12(15(23)24)21(16)11-4-2-10(17)3-5-11/h2-7H,8H2,1H3,(H,23,24)(H,19,20,22)
InChIKeyUASABSSYOBDHQN-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.74
Rot. Bonds6

About 3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid

3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid (PubChem CID 4858343) has the molecular formula C16H13FN4O4S and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid
PubChem CID4858343
Molecular FormulaC16H13FN4O4S
Molecular Weight376.37 g/mol
Exact Mass376.06
IUPAC Name3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid
SMILESCc1cc(NC(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)no1
InChIInChI=1S/C16H13FN4O4S/c1-9-6-13(20-25-9)19-14(22)8-26-16-18-7-12(15(23)24)21(16)11-4-2-10(17)3-5-11/h2-7H,8H2,1H3,(H,23,24)(H,19,20,22)
InChIKeyUASABSSYOBDHQN-UHFFFAOYSA-N
XLogP2.74
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid (CID 4858343) is 3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid is Cc1cc(NC(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)no1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid?
The InChIKey is UASABSSYOBDHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O4S/c1-9-6-13(20-25-9)19-14(22)8-26-16-18-7-12(15(23)24)21(16)11-4-2-10(17)3-5-11/h2-7H,8H2,1H3,(H,23,24)(H,19,20,22).
What are the key properties of 3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid?
3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid has a molecular weight of 376.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 4858343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).