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

C14H10N2O4S2 — CID 1316494

IUPAC2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCc1ccc2c(c1)=C(c1sc(=S)n(CC(=O)O)c1O)C(=O)N=2
InChIInChI=1S/C14H10N2O4S2/c1-6-2-3-8-7(4-6)10(12(19)15-8)11-13(20)16(5-9(17)18)14(21)22-11/h2-4,20H,5H2,1H3,(H,17,18)
InChIKeyGIUXBYYNUCNHNZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.74
Rot. Bonds3

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

2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 1316494) has the molecular formula C14H10N2O4S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID1316494
Molecular FormulaC14H10N2O4S2
Molecular Weight334.38 g/mol
Exact Mass334.01
IUPAC Name2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCc1ccc2c(c1)=C(c1sc(=S)n(CC(=O)O)c1O)C(=O)N=2
InChIInChI=1S/C14H10N2O4S2/c1-6-2-3-8-7(4-6)10(12(19)15-8)11-13(20)16(5-9(17)18)14(21)22-11/h2-4,20H,5H2,1H3,(H,17,18)
InChIKeyGIUXBYYNUCNHNZ-UHFFFAOYSA-N
XLogP0.74
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.74
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)-3-(5-(5-chloro-2-oxoindolin-3-ylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 135886621
[(5E)-2,4-dioxo-5-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-1,3-thiazolidin-3-yl]acetic acid
CID 1541788
3-[5-(5-bromo-2-oxo(1H-benzo[d]azolidin-3-ylidene))-4-oxo-2-thioxo-1,3-thiazol idin-3-yl]propanoic acid
CID 1201129
[(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
ClpB-IN-1
CID 1370080
(3Z)-3-[3-(2-methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1,3-dihydro-2H-indol-2-one
CID 1909354
(3Z)-3-(3-Isobutyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2H-indol-2-one
CID 1524007
(2R)-2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
CID 1382419
2-[4-hydroxy-5-[(E)-indol-2-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 178305747
[(5Z)-5-(5-fluoro-2-hydroxy-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1302409
(Z)-3-methyl-2-(4-oxo-5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-3-yl)butanoic acid
CID 3466243

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 1316494) is 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is Cc1ccc2c(c1)=C(c1sc(=S)n(CC(=O)O)c1O)C(=O)N=2.
What is the InChIKey of 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is GIUXBYYNUCNHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S2/c1-6-2-3-8-7(4-6)10(12(19)15-8)11-13(20)16(5-9(17)18)14(21)22-11/h2-4,20H,5H2,1H3,(H,17,18).
What are the key properties of 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 334.38 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 1316494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).