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

C15H9BrN2O6S2 — CID 2303432

IUPAC(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
SMILESO=C(O)C[C@H](C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C15H9BrN2O6S2/c16-5-1-2-7-6(3-5)10(12(21)17-7)11-13(22)18(15(25)26-11)8(14(23)24)4-9(19)20/h1-3,8,22H,4H2,(H,19,20)(H,23,24)/t8-/m1/s1
InChIKeyUMZWNADQRDCKII-MRVPVSSYSA-N
MW457.28 g/mol
LogP1.21
Rot. Bonds5

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

(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid (PubChem CID 2303432) has the molecular formula C15H9BrN2O6S2 and a molecular weight of 457.28 g/mol. Its IUPAC name is (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
PubChem CID2303432
Molecular FormulaC15H9BrN2O6S2
Molecular Weight457.28 g/mol
Exact Mass455.91
IUPAC Name(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
SMILESO=C(O)C[C@H](C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C15H9BrN2O6S2/c16-5-1-2-7-6(3-5)10(12(21)17-7)11-13(22)18(15(25)26-11)8(14(23)24)4-9(19)20/h1-3,8,22H,4H2,(H,19,20)(H,23,24)/t8-/m1/s1
InChIKeyUMZWNADQRDCKII-MRVPVSSYSA-N
XLogP1.21
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 51.21
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 (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?
The IUPAC name of (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid (CID 2303432) is (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic 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]butanedioic acid?
The canonical SMILES for (2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid is O=C(O)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]butanedioic acid?
The InChIKey is UMZWNADQRDCKII-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H9BrN2O6S2/c16-5-1-2-7-6(3-5)10(12(21)17-7)11-13(22)18(15(25)26-11)8(14(23)24)4-9(19)20/h1-3,8,22H,4H2,(H,19,20)(H,23,24)/t8-/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]butanedioic acid?
(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid has a molecular weight of 457.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]butanedioic acid is sourced from PubChem (CID 2303432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).