4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid

C23H22FN5O5S — CID 147249782

IUPAC4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N(CC)CCC(=O)Nc3ccc(C(=O)O)cc3)s2)c(F)c1
InChIInChI=1S/C23H22FN5O5S/c1-2-29(10-9-19(30)28-15-6-3-13(4-7-15)21(31)32)23-27-12-18(35-23)22(33)34-17-8-5-14(20(25)26)11-16(17)24/h3-8,11-12H,2,9-10H2,1H3,(H3,25,26)(H,28,30)(H,31,32)
InChIKeyCMLMZNDZTHYVNE-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.34
Rot. Bonds10

About 4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid

4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid (PubChem CID 147249782) has the molecular formula C23H22FN5O5S and a molecular weight of 499.52 g/mol. Its IUPAC name is 4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid
PubChem CID147249782
Molecular FormulaC23H22FN5O5S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC Name4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N(CC)CCC(=O)Nc3ccc(C(=O)O)cc3)s2)c(F)c1
InChIInChI=1S/C23H22FN5O5S/c1-2-29(10-9-19(30)28-15-6-3-13(4-7-15)21(31)32)23-27-12-18(35-23)22(33)34-17-8-5-14(20(25)26)11-16(17)24/h3-8,11-12H,2,9-10H2,1H3,(H3,25,26)(H,28,30)(H,31,32)
InChIKeyCMLMZNDZTHYVNE-UHFFFAOYSA-N
XLogP3.34
TPSA158.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid?
The IUPAC name of 4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid (CID 147249782) is 4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2cnc(N(CC)CCC(=O)Nc3ccc(C(=O)O)cc3)s2)c(F)c1.
What is the InChIKey of 4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid?
The InChIKey is CMLMZNDZTHYVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O5S/c1-2-29(10-9-19(30)28-15-6-3-13(4-7-15)21(31)32)23-27-12-18(35-23)22(33)34-17-8-5-14(20(25)26)11-16(17)24/h3-8,11-12H,2,9-10H2,1H3,(H3,25,26)(H,28,30)(H,31,32).
What are the key properties of 4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid?
4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid has a molecular weight of 499.52 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-thiazol-2-yl]-ethylamino]propanoylamino]benzoic acid is sourced from PubChem (CID 147249782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).