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

C18H11BrN2O3S2 — CID 1372681

IUPAC5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCOc1cccc(-n2c(O)c(C3=c4cc(Br)ccc4=NC3=O)sc2=S)c1
InChIInChI=1S/C18H11BrN2O3S2/c1-24-11-4-2-3-10(8-11)21-17(23)15(26-18(21)25)14-12-7-9(19)5-6-13(12)20-16(14)22/h2-8,23H,1H3
InChIKeyUQFILYMZTGMFAM-UHFFFAOYSA-N
MW447.34 g/mol
LogP3.10
Rot. Bonds3

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

5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (PubChem CID 1372681) has the molecular formula C18H11BrN2O3S2 and a molecular weight of 447.34 g/mol. Its IUPAC name is 5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
PubChem CID1372681
Molecular FormulaC18H11BrN2O3S2
Molecular Weight447.34 g/mol
Exact Mass445.94
IUPAC Name5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCOc1cccc(-n2c(O)c(C3=c4cc(Br)ccc4=NC3=O)sc2=S)c1
InChIInChI=1S/C18H11BrN2O3S2/c1-24-11-4-2-3-10(8-11)21-17(23)15(26-18(21)25)14-12-7-9(19)5-6-13(12)20-16(14)22/h2-8,23H,1H3
InChIKeyUQFILYMZTGMFAM-UHFFFAOYSA-N
XLogP3.10
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 53.10
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 5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (CID 1372681) is 5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is COc1cccc(-n2c(O)c(C3=c4cc(Br)ccc4=NC3=O)sc2=S)c1.
What is the InChIKey of 5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is UQFILYMZTGMFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN2O3S2/c1-24-11-4-2-3-10(8-11)21-17(23)15(26-18(21)25)14-12-7-9(19)5-6-13(12)20-16(14)22/h2-8,23H,1H3.
What are the key properties of 5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 447.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 1372681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).