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

C14H10N2O4S2 — CID 171139227

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

2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 171139227) has the molecular formula C14H10N2O4S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 171139227
• Molecular Formula: C14H10N2O4S2
• Molecular Weight: 334.38 g/mol
• Exact Mass: 334.01
• IUPAC Name: 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CN1C(=O)C(=C2C(=O)SC(=S)N2CC(=O)O)c2ccccc21
• InChI: InChI=1S/C14H10N2O4S2/c1-15-8-5-3-2-4-7(8)10(12(15)19)11-13(20)22-14(21)16(11)6-9(17)18/h2-5H,6H2,1H3,(H,17,18)
• InChIKey: MURUGLGGOPKKCW-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.38
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 171139227) is 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CN1C(=O)C(=C2C(=O)SC(=S)N2CC(=O)O)c2ccccc21.

What is the InChIKey of 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is MURUGLGGOPKKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S2/c1-15-8-5-3-2-4-7(8)10(12(15)19)11-13(20)22-14(21)16(11)6-9(17)18/h2-5H,6H2,1H3,(H,17,18).

What are the key properties of 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 334.38 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 171139227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).