1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea

C16H15FN4O5S — CID 166165161

IUPAC1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea
SMILESO=C1CN(c2c(O)cc(NC(=O)NCc3ccccc3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H15FN4O5S/c17-12-6-11(19-16(24)18-8-10-4-2-1-3-5-10)7-13(22)15(12)21-9-14(23)20-27(21,25)26/h1-7,22H,8-9H2,(H,20,23)(H2,18,19,24)
InChIKeyNQZSOZNDBBMTTB-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.03
Rot. Bonds4

About 1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea

1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea (PubChem CID 166165161) has the molecular formula C16H15FN4O5S and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea
PubChem CID166165161
Molecular FormulaC16H15FN4O5S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea
SMILESO=C1CN(c2c(O)cc(NC(=O)NCc3ccccc3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H15FN4O5S/c17-12-6-11(19-16(24)18-8-10-4-2-1-3-5-10)7-13(22)15(12)21-9-14(23)20-27(21,25)26/h1-7,22H,8-9H2,(H,20,23)(H2,18,19,24)
InChIKeyNQZSOZNDBBMTTB-UHFFFAOYSA-N
XLogP1.03
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea (CID 166165161) is 1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea is O=C1CN(c2c(O)cc(NC(=O)NCc3ccccc3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea?
The InChIKey is NQZSOZNDBBMTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O5S/c17-12-6-11(19-16(24)18-8-10-4-2-1-3-5-10)7-13(22)15(12)21-9-14(23)20-27(21,25)26/h1-7,22H,8-9H2,(H,20,23)(H2,18,19,24).
What are the key properties of 1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea?
1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea has a molecular weight of 394.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea is sourced from PubChem (CID 166165161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).