1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea

C15H13FN4O2S — CID 71583507

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESO=C(NCC(O)c1ccc(F)cc1)Nc1ccc2nnsc2c1
InChIInChI=1S/C15H13FN4O2S/c16-10-3-1-9(2-4-10)13(21)8-17-15(22)18-11-5-6-12-14(7-11)23-20-19-12/h1-7,13,21H,8H2,(H2,17,18,22)
InChIKeyPEDNTAFPHGHTMA-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.69
Rot. Bonds4

About 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea

1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (PubChem CID 71583507) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
PubChem CID71583507
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESO=C(NCC(O)c1ccc(F)cc1)Nc1ccc2nnsc2c1
InChIInChI=1S/C15H13FN4O2S/c16-10-3-1-9(2-4-10)13(21)8-17-15(22)18-11-5-6-12-14(7-11)23-20-19-12/h1-7,13,21H,8H2,(H2,17,18,22)
InChIKeyPEDNTAFPHGHTMA-UHFFFAOYSA-N
XLogP2.69
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (CID 71583507) is 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is O=C(NCC(O)c1ccc(F)cc1)Nc1ccc2nnsc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is PEDNTAFPHGHTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c16-10-3-1-9(2-4-10)13(21)8-17-15(22)18-11-5-6-12-14(7-11)23-20-19-12/h1-7,13,21H,8H2,(H2,17,18,22).
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 332.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 71583507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).