3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid

C19H25FN4O4S — CID 68708215

IUPAC3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid
SMILESCN(CCCNC(=O)O)CCN1c2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C19H25FN4O4S/c1-22(12-6-11-21-19(25)26)13-14-23-17-9-4-5-10-18(17)24(29(23,27)28)16-8-3-2-7-15(16)20/h2-5,7-10,21,27-28H,6,11-14H2,1H3,(H,25,26)
InChIKeyYFVYJHMHWIQMAU-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.95
Rot. Bonds8

About 3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid

3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid (PubChem CID 68708215) has the molecular formula C19H25FN4O4S and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid.

Molecular Properties

Compound Name3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid
PubChem CID68708215
Molecular FormulaC19H25FN4O4S
Molecular Weight424.50 g/mol
Exact Mass424.16
IUPAC Name3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid
SMILESCN(CCCNC(=O)O)CCN1c2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C19H25FN4O4S/c1-22(12-6-11-21-19(25)26)13-14-23-17-9-4-5-10-18(17)24(29(23,27)28)16-8-3-2-7-15(16)20/h2-5,7-10,21,27-28H,6,11-14H2,1H3,(H,25,26)
InChIKeyYFVYJHMHWIQMAU-UHFFFAOYSA-N
XLogP3.95
TPSA99.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid?
The IUPAC name of 3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid (CID 68708215) is 3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid.
What is the SMILES notation for 3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid?
The canonical SMILES for 3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid is CN(CCCNC(=O)O)CCN1c2ccccc2N(c2ccccc2F)S1(O)O.
What is the InChIKey of 3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid?
The InChIKey is YFVYJHMHWIQMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O4S/c1-22(12-6-11-21-19(25)26)13-14-23-17-9-4-5-10-18(17)24(29(23,27)28)16-8-3-2-7-15(16)20/h2-5,7-10,21,27-28H,6,11-14H2,1H3,(H,25,26).
What are the key properties of 3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid?
3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid has a molecular weight of 424.50 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid is sourced from PubChem (CID 68708215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).