(4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate

C17H16FN3O2S — CID 175800953

IUPAC(4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3c(c2)SCN3CC)c(F)c1
InChIInChI=1S/C17H16FN3O2S/c1-2-21-9-24-15-8-11(3-5-13(15)21)17(22)23-14-6-4-10(16(19)20)7-12(14)18/h3-8H,2,9H2,1H3,(H3,19,20)
InChIKeyLFYVGZHKHPLMEV-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.22
Rot. Bonds4

About (4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate

(4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate (PubChem CID 175800953) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate
PubChem CID175800953
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3c(c2)SCN3CC)c(F)c1
InChIInChI=1S/C17H16FN3O2S/c1-2-21-9-24-15-8-11(3-5-13(15)21)17(22)23-14-6-4-10(16(19)20)7-12(14)18/h3-8H,2,9H2,1H3,(H3,19,20)
InChIKeyLFYVGZHKHPLMEV-UHFFFAOYSA-N
XLogP3.22
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
CID 90106153
(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate
CID 90018606
4-(2-ethylphenoxy)-3-fluorobenzenecarboximidamide
CID 43658562
(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid
CID 53242119
4-(2-ethylcyclohexyl)oxy-3-fluorobenzenecarboximidamide
CID 43658441
(2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid
CID 90105510
3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 74982947
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205
(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 161373997
4-[(3,4-difluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666642
4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide
CID 107666639
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzenecarboximidamide
CID 107666557

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate (CID 175800953) is (4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3c(c2)SCN3CC)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate?
The InChIKey is LFYVGZHKHPLMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-2-21-9-24-15-8-11(3-5-13(15)21)17(22)23-14-6-4-10(16(19)20)7-12(14)18/h3-8H,2,9H2,1H3,(H3,19,20).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate?
(4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 175800953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).