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

C14H11BrN2O2S2 — CID 1352829

IUPAC5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
SMILESCC(C)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C14H11BrN2O2S2/c1-6(2)17-13(19)11(21-14(17)20)10-8-5-7(15)3-4-9(8)16-12(10)18/h3-6,19H,1-2H3
InChIKeyTWBVHSLBNQBWJE-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.69
Rot. Bonds2

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

5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one (PubChem CID 1352829) has the molecular formula C14H11BrN2O2S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one.

Molecular Properties

Compound Name5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
PubChem CID1352829
Molecular FormulaC14H11BrN2O2S2
Molecular Weight383.29 g/mol
Exact Mass381.94
IUPAC Name5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
SMILESCC(C)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C14H11BrN2O2S2/c1-6(2)17-13(19)11(21-14(17)20)10-8-5-7(15)3-4-9(8)16-12(10)18/h3-6,19H,1-2H3
InChIKeyTWBVHSLBNQBWJE-UHFFFAOYSA-N
XLogP2.69
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.69
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-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one?
The IUPAC name of 5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one (CID 1352829) is 5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one.
What is the SMILES notation for 5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one?
The canonical SMILES for 5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one is CC(C)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S.
What is the InChIKey of 5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one?
The InChIKey is TWBVHSLBNQBWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2S2/c1-6(2)17-13(19)11(21-14(17)20)10-8-5-7(15)3-4-9(8)16-12(10)18/h3-6,19H,1-2H3.
What are the key properties of 5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one?
5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one has a molecular weight of 383.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one is sourced from PubChem (CID 1352829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).