1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea

C18H15F3N4O3S2 — CID 90145399

IUPAC1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C18H15F3N4O3S2/c19-18(20,21)11-23-30(27,28)13-6-7-14(12-4-2-1-3-5-12)15(10-13)24-16(26)25-17-22-8-9-29-17/h1-10,23H,11H2,(H2,22,24,25,26)
InChIKeyQNCXJDLIODBQJU-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.29
Rot. Bonds6

About 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea

1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 90145399) has the molecular formula C18H15F3N4O3S2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID90145399
Molecular FormulaC18H15F3N4O3S2
Molecular Weight456.47 g/mol
Exact Mass456.05
IUPAC Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C18H15F3N4O3S2/c19-18(20,21)11-23-30(27,28)13-6-7-14(12-4-2-1-3-5-12)15(10-13)24-16(26)25-17-22-8-9-29-17/h1-10,23H,11H2,(H2,22,24,25,26)
InChIKeyQNCXJDLIODBQJU-UHFFFAOYSA-N
XLogP4.29
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea (CID 90145399) is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea is O=C(Nc1nccs1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1.
What is the InChIKey of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is QNCXJDLIODBQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S2/c19-18(20,21)11-23-30(27,28)13-6-7-14(12-4-2-1-3-5-12)15(10-13)24-16(26)25-17-22-8-9-29-17/h1-10,23H,11H2,(H2,22,24,25,26).
What are the key properties of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea?
1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 456.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 90145399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).