5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid

C18H10ClF3N4O3S2 — CID 141185354

IUPAC5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2cn(-c3nc(-c4cccc(Cl)c4)cc(C(F)(F)F)n3)cn2)s1
InChIInChI=1S/C18H10ClF3N4O3S2/c19-11-3-1-2-10(6-11)12-7-15(18(20,21)22)25-17(24-12)26-8-13(23-9-26)14-4-5-16(30-14)31(27,28)29/h1-9H,(H,27,28,29)
InChIKeyZHOXPUVGTYXFHC-UHFFFAOYSA-N
MW486.88 g/mol
LogP4.98
Rot. Bonds4

About 5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid

5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid (PubChem CID 141185354) has the molecular formula C18H10ClF3N4O3S2 and a molecular weight of 486.88 g/mol. Its IUPAC name is 5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid.

Molecular Properties

Compound Name5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid
PubChem CID141185354
Molecular FormulaC18H10ClF3N4O3S2
Molecular Weight486.88 g/mol
Exact Mass485.98
IUPAC Name5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2cn(-c3nc(-c4cccc(Cl)c4)cc(C(F)(F)F)n3)cn2)s1
InChIInChI=1S/C18H10ClF3N4O3S2/c19-11-3-1-2-10(6-11)12-7-15(18(20,21)22)25-17(24-12)26-8-13(23-9-26)14-4-5-16(30-14)31(27,28)29/h1-9H,(H,27,28,29)
InChIKeyZHOXPUVGTYXFHC-UHFFFAOYSA-N
XLogP4.98
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid?
The IUPAC name of 5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid (CID 141185354) is 5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid.
What is the SMILES notation for 5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid?
The canonical SMILES for 5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid is O=S(=O)(O)c1ccc(-c2cn(-c3nc(-c4cccc(Cl)c4)cc(C(F)(F)F)n3)cn2)s1.
What is the InChIKey of 5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid?
The InChIKey is ZHOXPUVGTYXFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N4O3S2/c19-11-3-1-2-10(6-11)12-7-15(18(20,21)22)25-17(24-12)26-8-13(23-9-26)14-4-5-16(30-14)31(27,28)29/h1-9H,(H,27,28,29).
What are the key properties of 5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid?
5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid has a molecular weight of 486.88 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]thiophene-2-sulfonic acid is sourced from PubChem (CID 141185354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).