5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

C17H8BrClN2O2S2 — CID 1274196

IUPAC5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(-c2cccc(Cl)c2)c1O
InChIInChI=1S/C17H8BrClN2O2S2/c18-8-4-5-12-11(6-8)13(15(22)20-12)14-16(23)21(17(24)25-14)10-3-1-2-9(19)7-10/h1-7,23H
InChIKeyVICXQFVNAKCCJC-UHFFFAOYSA-N
MW451.75 g/mol
LogP3.75
Rot. Bonds2

About 5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (PubChem CID 1274196) has the molecular formula C17H8BrClN2O2S2 and a molecular weight of 451.75 g/mol. Its IUPAC name is 5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
PubChem CID1274196
Molecular FormulaC17H8BrClN2O2S2
Molecular Weight451.75 g/mol
Exact Mass449.89
IUPAC Name5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(-c2cccc(Cl)c2)c1O
InChIInChI=1S/C17H8BrClN2O2S2/c18-8-4-5-12-11(6-8)13(15(22)20-12)14-16(23)21(17(24)25-14)10-3-1-2-9(19)7-10/h1-7,23H
InChIKeyVICXQFVNAKCCJC-UHFFFAOYSA-N
XLogP3.75
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.75
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (CID 1274196) is 5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is O=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(-c2cccc(Cl)c2)c1O.
What is the InChIKey of 5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is VICXQFVNAKCCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrClN2O2S2/c18-8-4-5-12-11(6-8)13(15(22)20-12)14-16(23)21(17(24)25-14)10-3-1-2-9(19)7-10/h1-7,23H.
What are the key properties of 5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 451.75 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 1274196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).