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

C17H9BrN2O3S2 — CID 2046333

IUPAC5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(-c2cccc(O)c2)c1O
InChIInChI=1S/C17H9BrN2O3S2/c18-8-4-5-12-11(6-8)13(15(22)19-12)14-16(23)20(17(24)25-14)9-2-1-3-10(21)7-9/h1-7,21,23H
InChIKeyCXOKRAXYKJWCOA-UHFFFAOYSA-N
MW433.31 g/mol
LogP2.80
Rot. Bonds2

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

5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (PubChem CID 2046333) has the molecular formula C17H9BrN2O3S2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
PubChem CID2046333
Molecular FormulaC17H9BrN2O3S2
Molecular Weight433.31 g/mol
Exact Mass431.92
IUPAC Name5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(-c2cccc(O)c2)c1O
InChIInChI=1S/C17H9BrN2O3S2/c18-8-4-5-12-11(6-8)13(15(22)19-12)14-16(23)20(17(24)25-14)9-2-1-3-10(21)7-9/h1-7,21,23H
InChIKeyCXOKRAXYKJWCOA-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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Related Compounds

(Z)-3-(4-hydroxyphenyl)-5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-4-one
CID 1377786
5-(5-Fluoro-2-oxoindol-3-yl)-4-hydroxy-3-(4-hydroxyphenyl)-1,3-thiazol-2-one
CID 135711385
(3Z)-5-bromo-3-[3-(4-hydroxyphenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1,3-dihydro-2H-indol-2-one
CID 1202916
(5Z)-5-(5-bromo-2-oxo-1H-indol-3-ylidene)-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372681
(3Z)-3-[3-(3-methoxyphenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1,3-dihydro-2H-indol-2-one
CID 1373092
(5Z)-3-(3-hydroxyphenyl)-5-(2-oxo-1H-indol-3-ylidene)-1,3-thiazolidine-2,4-dione
CID 1385863
(5Z)-5-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 1906634
(5Z)-3-(4-hydroxyphenyl)-5-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-1,3-thiazolidine-2,4-dione
CID 4557047
6-Bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 1416370
(Z)-5-((1H-benzo[d]imidazol-2-yl)methylene)-3-(3-hydroxyphenyl)-2-thioxothiazolidin-4-one
CID 1858606
3-(3-hydroxyphenyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazo lidin-4-one
CID 2046329
3-[4-Hydroxy-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one
CID 5185276

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (CID 2046333) is 5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is O=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(-c2cccc(O)c2)c1O.
What is the InChIKey of 5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is CXOKRAXYKJWCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN2O3S2/c18-8-4-5-12-11(6-8)13(15(22)19-12)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 5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
5-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 5-bromo-3-[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 2046333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).