1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid

C17H13FN2O3S2 — CID 11245838

IUPAC1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)CCN2c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C17H13FN2O3S2/c18-13-3-1-11(2-4-13)15-10-24-17(19-15)20-8-7-12-9-14(25(21,22)23)5-6-16(12)20/h1-6,9-10H,7-8H2,(H,21,22,23)
InChIKeyBFHICHHLTCZUJT-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.89
Rot. Bonds3

About 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid

1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid (PubChem CID 11245838) has the molecular formula C17H13FN2O3S2 and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid
PubChem CID11245838
Molecular FormulaC17H13FN2O3S2
Molecular Weight376.43 g/mol
Exact Mass376.04
IUPAC Name1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)CCN2c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C17H13FN2O3S2/c18-13-3-1-11(2-4-13)15-10-24-17(19-15)20-8-7-12-9-14(25(21,22)23)5-6-16(12)20/h1-6,9-10H,7-8H2,(H,21,22,23)
InChIKeyBFHICHHLTCZUJT-UHFFFAOYSA-N
XLogP3.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid (CID 11245838) is 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid is O=S(=O)(O)c1ccc2c(c1)CCN2c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid?
The InChIKey is BFHICHHLTCZUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S2/c18-13-3-1-11(2-4-13)15-10-24-17(19-15)20-8-7-12-9-14(25(21,22)23)5-6-16(12)20/h1-6,9-10H,7-8H2,(H,21,22,23).
What are the key properties of 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid?
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid has a molecular weight of 376.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-sulfonic acid is sourced from PubChem (CID 11245838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).