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

C16H12BrN3O5S2 — CID 137068011

IUPAC2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C16H12BrN3O5S2/c17-7-1-2-9-8(5-7)12(14(24)19-9)13-15(25)20(16(26)27-13)4-3-10(21)18-6-11(22)23/h1-2,5,25H,3-4,6H2,(H,18,21)(H,22,23)
InChIKeyQYTAMDCEZHXWNP-UHFFFAOYSA-N
MW470.33 g/mol
LogP0.70
Rot. Bonds6

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

2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid (PubChem CID 137068011) has the molecular formula C16H12BrN3O5S2 and a molecular weight of 470.33 g/mol. Its IUPAC name is 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid
PubChem CID137068011
Molecular FormulaC16H12BrN3O5S2
Molecular Weight470.33 g/mol
Exact Mass468.94
IUPAC Name2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C16H12BrN3O5S2/c17-7-1-2-9-8(5-7)12(14(24)19-9)13-15(25)20(16(26)27-13)4-3-10(21)18-6-11(22)23/h1-2,5,25H,3-4,6H2,(H,18,21)(H,22,23)
InChIKeyQYTAMDCEZHXWNP-UHFFFAOYSA-N
XLogP0.70
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
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 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid (CID 137068011) is 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid is O=C(O)CNC(=O)CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S.
What is the InChIKey of 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid?
The InChIKey is QYTAMDCEZHXWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O5S2/c17-7-1-2-9-8(5-7)12(14(24)19-9)13-15(25)20(16(26)27-13)4-3-10(21)18-6-11(22)23/h1-2,5,25H,3-4,6H2,(H,18,21)(H,22,23).
What are the key properties of 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid?
2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid has a molecular weight of 470.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid is sourced from PubChem (CID 137068011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).