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

C16H13BrN2O4S2 — CID 1382419

IUPAC(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
SMILESCC(C)[C@H](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)/t11-/m1/s1
InChIKeyGPPNADGDOVNASR-LLVKDONJSA-N
MW441.33 g/mol
LogP2.39
Rot. Bonds4

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

(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid (PubChem CID 1382419) has the molecular formula C16H13BrN2O4S2 and a molecular weight of 441.33 g/mol. Its IUPAC name is (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
PubChem CID1382419
Molecular FormulaC16H13BrN2O4S2
Molecular Weight441.33 g/mol
Exact Mass439.95
IUPAC Name(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
SMILESCC(C)[C@H](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)/t11-/m1/s1
InChIKeyGPPNADGDOVNASR-LLVKDONJSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid (CID 1382419) is (2R)-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 (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S.
What is the InChIKey of (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The InChIKey is GPPNADGDOVNASR-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
(2R)-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 (2R)-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 1382419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).