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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1352829
2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
CID 3476992
2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid
CID 137068011
5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-(2-methylphenyl)-1,3-thiazol-2-one
CID 1382767
5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135778616
methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597773
propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597786
5-bromo-3-[2-(2,4-dimethylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one
CID 1408886
6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 1388338
2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
CID 135603047
5-bromo-3-[2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-4-hydroxy-1,3-thiazol-5-yl]indol-2-one
CID 135711511
5-bromo-3-[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one
CID 3390134

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).