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

C16H13BrN2O4S2 — CID 3476992

IUPAC2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C16H13BrN2O4S2/c1-6(2)11(15(22)23)19-14(21)12(25-16(19)24)10-8-5-7(17)3-4-9(8)18-13(10)20/h3-6,11,21H,1-2H3,(H,22,23)
InChIKeyGPPNADGDOVNASR-UHFFFAOYSA-N
MW441.33 g/mol
LogP2.39
Rot. Bonds4

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

2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid (PubChem CID 3476992) has the molecular formula C16H13BrN2O4S2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
PubChem CID3476992
Molecular FormulaC16H13BrN2O4S2
Molecular Weight441.33 g/mol
Exact Mass439.95
IUPAC Name2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C16H13BrN2O4S2/c1-6(2)11(15(22)23)19-14(21)12(25-16(19)24)10-8-5-7(17)3-4-9(8)18-13(10)20/h3-6,11,21H,1-2H3,(H,22,23)
InChIKeyGPPNADGDOVNASR-UHFFFAOYSA-N
XLogP2.39
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-(4-hydroxy-3-propan-2-yl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1352829
methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 4142278
3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one
CID 1373179
5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 4515408
2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid
CID 137068011
N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide
CID 1254909
3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
CID 1271404
5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-(2-methylphenyl)-1,3-thiazol-2-one
CID 1382767
5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazol-2-one
CID 135575305
ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate
CID 137127644
2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
CID 90961542
N-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide
CID 1240191

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid (CID 3476992) is 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S.
What is the InChIKey of 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The InChIKey is GPPNADGDOVNASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S2/c1-6(2)11(15(22)23)19-14(21)12(25-16(19)24)10-8-5-7(17)3-4-9(8)18-13(10)20/h3-6,11,21H,1-2H3,(H,22,23).
What are the key properties of 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid has a molecular weight of 441.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 3476992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).