2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

C17H14N2O6S2 — CID 2769925

IUPAC2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESCN1C(=O)/C(=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C17H14N2O6S2/c1-18-9-5-3-2-4-8(9)12(14(18)22)13-15(23)19(17(26)27-13)10(16(24)25)6-7-11(20)21/h2-5,10H,6-7H2,1H3,(H,20,21)(H,24,25)/b13-12-
InChIKeyDNTNVUFHTFVOQF-SEYXRHQNSA-N
MW406.44 g/mol
LogP1.55
Rot. Bonds5

About 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 2769925) has the molecular formula C17H14N2O6S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
PubChem CID2769925
Molecular FormulaC17H14N2O6S2
Molecular Weight406.44 g/mol
Exact Mass406.03
IUPAC Name2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESCN1C(=O)/C(=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C17H14N2O6S2/c1-18-9-5-3-2-4-8(9)12(14(18)22)13-15(23)19(17(26)27-13)10(16(24)25)6-7-11(20)21/h2-5,10H,6-7H2,1H3,(H,20,21)(H,24,25)/b13-12-
InChIKeyDNTNVUFHTFVOQF-SEYXRHQNSA-N
XLogP1.55
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The IUPAC name of 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 2769925) is 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.
What is the SMILES notation for 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The canonical SMILES for 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is CN1C(=O)/C(=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)c2ccccc21.
What is the InChIKey of 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The InChIKey is DNTNVUFHTFVOQF-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H14N2O6S2/c1-18-9-5-3-2-4-8(9)12(14(18)22)13-15(23)19(17(26)27-13)10(16(24)25)6-7-11(20)21/h2-5,10H,6-7H2,1H3,(H,20,21)(H,24,25)/b13-12-.
What are the key properties of 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 406.44 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 2769925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).