2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole

C25H14BrF2N3O3S2 — CID 176852588

IUPAC2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccccc3)c2Cc2nc(Br)cs2)ccc1F
InChIInChI=1S/C25H14BrF2N3O3S2/c1-29-21-11-15(7-8-19(21)27)34-25-18(12-24-30-23(26)14-35-24)17-9-10-31(22(17)13-20(25)28)36(32,33)16-5-3-2-4-6-16/h2-11,13-14H,12H2
InChIKeyGXLMXMHJXLFOFH-UHFFFAOYSA-N
MW586.44 g/mol
LogP7.31
Rot. Bonds6

About 2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole

2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole (PubChem CID 176852588) has the molecular formula C25H14BrF2N3O3S2 and a molecular weight of 586.44 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole
PubChem CID176852588
Molecular FormulaC25H14BrF2N3O3S2
Molecular Weight586.44 g/mol
Exact Mass584.96
IUPAC Name2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccccc3)c2Cc2nc(Br)cs2)ccc1F
InChIInChI=1S/C25H14BrF2N3O3S2/c1-29-21-11-15(7-8-19(21)27)34-25-18(12-24-30-23(26)14-35-24)17-9-10-31(22(17)13-20(25)28)36(32,33)16-5-3-2-4-6-16/h2-11,13-14H,12H2
InChIKeyGXLMXMHJXLFOFH-UHFFFAOYSA-N
XLogP7.31
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.44
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole?
The IUPAC name of 2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole (CID 176852588) is 2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole?
The canonical SMILES for 2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole is [C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccccc3)c2Cc2nc(Br)cs2)ccc1F.
What is the InChIKey of 2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole?
The InChIKey is GXLMXMHJXLFOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrF2N3O3S2/c1-29-21-11-15(7-8-19(21)27)34-25-18(12-24-30-23(26)14-35-24)17-9-10-31(22(17)13-20(25)28)36(32,33)16-5-3-2-4-6-16/h2-11,13-14H,12H2.
What are the key properties of 2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole?
2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole has a molecular weight of 586.44 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole is sourced from PubChem (CID 176852588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).