5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one

C18H12BrN3O3S — CID 3390134

IUPAC5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one
SMILESCOc1ccc(-n2c(O)c(C3=c4cc(Br)ccc4=NC3=O)[nH]c2=S)cc1
InChIInChI=1S/C18H12BrN3O3S/c1-25-11-5-3-10(4-6-11)22-17(24)15(21-18(22)26)14-12-8-9(19)2-7-13(12)20-16(14)23/h2-8,24H,1H3,(H,21,26)
InChIKeyKYDUXDCOAAUHKL-UHFFFAOYSA-N
MW430.28 g/mol
LogP2.37
Rot. Bonds3

About 5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one

5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one (PubChem CID 3390134) has the molecular formula C18H12BrN3O3S and a molecular weight of 430.28 g/mol. Its IUPAC name is 5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one
PubChem CID3390134
Molecular FormulaC18H12BrN3O3S
Molecular Weight430.28 g/mol
Exact Mass428.98
IUPAC Name5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one
SMILESCOc1ccc(-n2c(O)c(C3=c4cc(Br)ccc4=NC3=O)[nH]c2=S)cc1
InChIInChI=1S/C18H12BrN3O3S/c1-25-11-5-3-10(4-6-11)22-17(24)15(21-18(22)26)14-12-8-9(19)2-7-13(12)20-16(14)23/h2-8,24H,1H3,(H,21,26)
InChIKeyKYDUXDCOAAUHKL-UHFFFAOYSA-N
XLogP2.37
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one (CID 3390134) is 5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one is COc1ccc(-n2c(O)c(C3=c4cc(Br)ccc4=NC3=O)[nH]c2=S)cc1.
What is the InChIKey of 5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one?
The InChIKey is KYDUXDCOAAUHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3S/c1-25-11-5-3-10(4-6-11)22-17(24)15(21-18(22)26)14-12-8-9(19)2-7-13(12)20-16(14)23/h2-8,24H,1H3,(H,21,26).
What are the key properties of 5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one?
5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one has a molecular weight of 430.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one is sourced from PubChem (CID 3390134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).