5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

C15H15FN6O5S2 — CID 137422093

IUPAC5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESNC1=NCCN1CC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C15H15FN6O5S2/c16-9-5-8(29(26,27)21-13-12(14(24)25)19-7-28-13)1-2-10(9)20-11(23)6-22-4-3-18-15(22)17/h1-2,5,7,21H,3-4,6H2,(H2,17,18)(H,20,23)(H,24,25)
InChIKeyJESNFACXVSGEED-UHFFFAOYSA-N
MW442.45 g/mol
LogP0.35
Rot. Bonds7

About 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 137422093) has the molecular formula C15H15FN6O5S2 and a molecular weight of 442.45 g/mol. Its IUPAC name is 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID137422093
Molecular FormulaC15H15FN6O5S2
Molecular Weight442.45 g/mol
Exact Mass442.05
IUPAC Name5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESNC1=NCCN1CC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C15H15FN6O5S2/c16-9-5-8(29(26,27)21-13-12(14(24)25)19-7-28-13)1-2-10(9)20-11(23)6-22-4-3-18-15(22)17/h1-2,5,7,21H,3-4,6H2,(H2,17,18)(H,20,23)(H,24,25)
InChIKeyJESNFACXVSGEED-UHFFFAOYSA-N
XLogP0.35
TPSA167.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 137422093) is 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is NC1=NCCN1CC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F.
What is the InChIKey of 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JESNFACXVSGEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O5S2/c16-9-5-8(29(26,27)21-13-12(14(24)25)19-7-28-13)1-2-10(9)20-11(23)6-22-4-3-18-15(22)17/h1-2,5,7,21H,3-4,6H2,(H2,17,18)(H,20,23)(H,24,25).
What are the key properties of 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 442.45 g/mol, XLogP of 0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137422093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).