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

C19H13BrN2O3S2 — CID 1388338

IUPAC6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCCOc1ccc(-n2c(O)c(C3=c4ccc(Br)cc4=NC3=O)sc2=S)cc1
InChIInChI=1S/C19H13BrN2O3S2/c1-2-25-12-6-4-11(5-7-12)22-18(24)16(27-19(22)26)15-13-8-3-10(20)9-14(13)21-17(15)23/h3-9,24H,2H2,1H3
InChIKeyROEWMEAOYMSTAS-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.49
Rot. Bonds4

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

6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (PubChem CID 1388338) has the molecular formula C19H13BrN2O3S2 and a molecular weight of 461.36 g/mol. Its IUPAC name is 6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
PubChem CID1388338
Molecular FormulaC19H13BrN2O3S2
Molecular Weight461.36 g/mol
Exact Mass459.96
IUPAC Name6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCCOc1ccc(-n2c(O)c(C3=c4ccc(Br)cc4=NC3=O)sc2=S)cc1
InChIInChI=1S/C19H13BrN2O3S2/c1-2-25-12-6-4-11(5-7-12)22-18(24)16(27-19(22)26)15-13-8-3-10(20)9-14(13)21-17(15)23/h3-9,24H,2H2,1H3
InChIKeyROEWMEAOYMSTAS-UHFFFAOYSA-N
XLogP3.49
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
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-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (CID 1388338) is 6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is CCOc1ccc(-n2c(O)c(C3=c4ccc(Br)cc4=NC3=O)sc2=S)cc1.
What is the InChIKey of 6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is ROEWMEAOYMSTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O3S2/c1-2-25-12-6-4-11(5-7-12)22-18(24)16(27-19(22)26)15-13-8-3-10(20)9-14(13)21-17(15)23/h3-9,24H,2H2,1H3.
What are the key properties of 6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 461.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 1388338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).