3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid

C20H19FN4O4S — CID 149348759

IUPAC3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(CC)CCC(=O)O)sc3c2)c(F)c1
InChIInChI=1S/C20H19FN4O4S/c1-2-25(8-7-17(26)27)20-24-14-5-3-12(10-16(14)30-20)19(28)29-15-6-4-11(18(22)23)9-13(15)21/h3-6,9-10H,2,7-8H2,1H3,(H3,22,23)(H,26,27)
InChIKeyYFOZKONHOLGXRH-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.24
Rot. Bonds8

About 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid

3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid (PubChem CID 149348759) has the molecular formula C20H19FN4O4S and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid
PubChem CID149348759
Molecular FormulaC20H19FN4O4S
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(CC)CCC(=O)O)sc3c2)c(F)c1
InChIInChI=1S/C20H19FN4O4S/c1-2-25(8-7-17(26)27)20-24-14-5-3-12(10-16(14)30-20)19(28)29-15-6-4-11(18(22)23)9-13(15)21/h3-6,9-10H,2,7-8H2,1H3,(H3,22,23)(H,26,27)
InChIKeyYFOZKONHOLGXRH-UHFFFAOYSA-N
XLogP3.24
TPSA129.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid (CID 149348759) is 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(CC)CCC(=O)O)sc3c2)c(F)c1.
What is the InChIKey of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid?
The InChIKey is YFOZKONHOLGXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S/c1-2-25(8-7-17(26)27)20-24-14-5-3-12(10-16(14)30-20)19(28)29-15-6-4-11(18(22)23)9-13(15)21/h3-6,9-10H,2,7-8H2,1H3,(H3,22,23)(H,26,27).
What are the key properties of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid?
3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid has a molecular weight of 430.46 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-1,3-benzothiazol-2-yl]-ethylamino]propanoic acid is sourced from PubChem (CID 149348759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).