3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H15N3O2S2 — CID 23819444

IUPAC3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=NN2C(=O)CSC2=S)c2ccccc21
InChIInChI=1S/C15H15N3O2S2/c1-9(2)7-17-11-6-4-3-5-10(11)13(14(17)20)16-18-12(19)8-22-15(18)21/h3-6,9H,7-8H2,1-2H3
InChIKeyJGRRWLFIZWTFCN-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.25
Rot. Bonds3

About 3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23819444) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23819444
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=NN2C(=O)CSC2=S)c2ccccc21
InChIInChI=1S/C15H15N3O2S2/c1-9(2)7-17-11-6-4-3-5-10(11)13(14(17)20)16-18-12(19)8-22-15(18)21/h3-6,9H,7-8H2,1-2H3
InChIKeyJGRRWLFIZWTFCN-UHFFFAOYSA-N
XLogP2.25
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23819444) is 3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)C(=NN2C(=O)CSC2=S)c2ccccc21.
What is the InChIKey of 3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JGRRWLFIZWTFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-9(2)7-17-11-6-4-3-5-10(11)13(14(17)20)16-18-12(19)8-22-15(18)21/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 333.44 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23819444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).