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

C21H17BrN2O2S2 — CID 4515408

IUPAC5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCCCCc1ccc(-n2c(O)c(C3=c4cc(Br)ccc4=NC3=O)sc2=S)cc1
InChIInChI=1S/C21H17BrN2O2S2/c1-2-3-4-12-5-8-14(9-6-12)24-20(26)18(28-21(24)27)17-15-11-13(22)7-10-16(15)23-19(17)25/h5-11,26H,2-4H2,1H3
InChIKeyUAQVMBYWAUKNNK-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.44
Rot. Bonds5

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

5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (PubChem CID 4515408) has the molecular formula C21H17BrN2O2S2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
PubChem CID4515408
Molecular FormulaC21H17BrN2O2S2
Molecular Weight473.42 g/mol
Exact Mass471.99
IUPAC Name5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCCCCc1ccc(-n2c(O)c(C3=c4cc(Br)ccc4=NC3=O)sc2=S)cc1
InChIInChI=1S/C21H17BrN2O2S2/c1-2-3-4-12-5-8-14(9-6-12)24-20(26)18(28-21(24)27)17-15-11-13(22)7-10-16(15)23-19(17)25/h5-11,26H,2-4H2,1H3
InChIKeyUAQVMBYWAUKNNK-UHFFFAOYSA-N
XLogP4.44
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.44
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-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (CID 4515408) is 5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is CCCCc1ccc(-n2c(O)c(C3=c4cc(Br)ccc4=NC3=O)sc2=S)cc1.
What is the InChIKey of 5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is UAQVMBYWAUKNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2S2/c1-2-3-4-12-5-8-14(9-6-12)24-20(26)18(28-21(24)27)17-15-11-13(22)7-10-16(15)23-19(17)25/h5-11,26H,2-4H2,1H3.
What are the key properties of 5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 473.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 4515408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).