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

C16H14N2O4S2 — CID 3466243

IUPAC2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C16H14N2O4S2/c1-7(2)11(15(21)22)18-14(20)12(24-16(18)23)10-8-5-3-4-6-9(8)17-13(10)19/h3-7,11,20H,1-2H3,(H,21,22)
InChIKeyGCPCRZIXWQENGY-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.63
Rot. Bonds4

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

2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid (PubChem CID 3466243) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
PubChem CID3466243
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Name2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C16H14N2O4S2/c1-7(2)11(15(21)22)18-14(20)12(24-16(18)23)10-8-5-3-4-6-9(8)17-13(10)19/h3-7,11,20H,1-2H3,(H,21,22)
InChIKeyGCPCRZIXWQENGY-UHFFFAOYSA-N
XLogP1.63
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.63
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

(Z)-2-(4-oxo-5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-3-yl)pentanedioic acid
CID 3811953
2-[(5Z)-5-(5-bromo-2-oxo-1H-indol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 3800971
[(5Z)-4-oxo-5-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1201139
(Z)-2-(4-oxo-5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-3-yl)propanoic acid
CID 3282538
(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
CID 1382419
[(5Z)-5-(5-fluoro-2-hydroxy-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1302409
(2R)-2-[(5Z)-5-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic acid
CID 2303432
2-[5-(5-methyl-2-oxo(1H-benzo[d]azolin-3-ylidene))-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1316094
[(5Z)-5-(5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1316494
4-methyl-2-[4-oxo-5-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-thioxo-1,3-thiazolidin-3-yl]pentanoic acid
CID 3322045
(Z)-2-(4-oxo-5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-3-yl)hexanoic acid
CID 4515359
(Z)-2-(5-(5-fluoro-2-oxoindolin-3-ylidene)-4-oxo-2-thioxothiazolidin-3-yl)hexanoic acid
CID 4515431

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid (CID 3466243) is 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)n1c(O)c(C2=c3ccccc3=NC2=O)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The InChIKey is GCPCRZIXWQENGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-7(2)11(15(21)22)18-14(20)12(24-16(18)23)10-8-5-3-4-6-9(8)17-13(10)19/h3-7,11,20H,1-2H3,(H,21,22).
What are the key properties of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid has a molecular weight of 362.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 3466243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).