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

C17H9BrN2O3S2 — CID 1416370

IUPAC6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2cc(Br)ccc2=C1c1sc(=S)n(-c2cccc(O)c2)c1O
InChIInChI=1S/C17H9BrN2O3S2/c18-8-4-5-11-12(6-8)19-15(22)13(11)14-16(23)20(17(24)25-14)9-2-1-3-10(21)7-9/h1-7,21,23H
InChIKeyMUKNEAVVZHFMHC-UHFFFAOYSA-N
MW433.31 g/mol
LogP2.80
Rot. Bonds2

About 6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (PubChem CID 1416370) has the molecular formula C17H9BrN2O3S2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
PubChem CID1416370
Molecular FormulaC17H9BrN2O3S2
Molecular Weight433.31 g/mol
Exact Mass431.92
IUPAC Name6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2cc(Br)ccc2=C1c1sc(=S)n(-c2cccc(O)c2)c1O
InChIInChI=1S/C17H9BrN2O3S2/c18-8-4-5-11-12(6-8)19-15(22)13(11)14-16(23)20(17(24)25-14)9-2-1-3-10(21)7-9/h1-7,21,23H
InChIKeyMUKNEAVVZHFMHC-UHFFFAOYSA-N
XLogP2.80
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (CID 1416370) is 6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is O=C1N=c2cc(Br)ccc2=C1c1sc(=S)n(-c2cccc(O)c2)c1O.
What is the InChIKey of 6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is MUKNEAVVZHFMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN2O3S2/c18-8-4-5-11-12(6-8)19-15(22)13(11)14-16(23)20(17(24)25-14)9-2-1-3-10(21)7-9/h1-7,21,23H.
What are the key properties of 6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 433.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 1416370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).