methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate

C15H11BrN2O4S2 — CID 4142278

IUPACmethyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
SMILESCOC(=O)C(C)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C15H11BrN2O4S2/c1-6(14(21)22-2)18-13(20)11(24-15(18)23)10-8-5-7(16)3-4-9(8)17-12(10)19/h3-6,20H,1-2H3
InChIKeyQIAUACJTJTZPIB-UHFFFAOYSA-N
MW427.30 g/mol
LogP1.84
Rot. Bonds3

About methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate

methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate (PubChem CID 4142278) has the molecular formula C15H11BrN2O4S2 and a molecular weight of 427.30 g/mol. Its IUPAC name is methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
PubChem CID4142278
Molecular FormulaC15H11BrN2O4S2
Molecular Weight427.30 g/mol
Exact Mass425.93
IUPAC Namemethyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
SMILESCOC(=O)C(C)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C15H11BrN2O4S2/c1-6(14(21)22-2)18-13(20)11(24-15(18)23)10-8-5-7(16)3-4-9(8)17-12(10)19/h3-6,20H,1-2H3
InChIKeyQIAUACJTJTZPIB-UHFFFAOYSA-N
XLogP1.84
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The IUPAC name of methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate (CID 4142278) is methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate.
What is the SMILES notation for methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The canonical SMILES for methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate is COC(=O)C(C)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S.
What is the InChIKey of methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The InChIKey is QIAUACJTJTZPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O4S2/c1-6(14(21)22-2)18-13(20)11(24-15(18)23)10-8-5-7(16)3-4-9(8)17-12(10)19/h3-6,20H,1-2H3.
What are the key properties of methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate has a molecular weight of 427.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate is sourced from PubChem (CID 4142278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).