3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H28N2O2S2 — CID 4258630

IUPAC3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCN1C(=O)C(=C2SC(=S)N(CCCC)C2=O)c2ccccc21
InChIInChI=1S/C22H28N2O2S2/c1-3-5-7-8-11-15-23-17-13-10-9-12-16(17)18(20(23)25)19-21(26)24(14-6-4-2)22(27)28-19/h9-10,12-13H,3-8,11,14-15H2,1-2H3
InChIKeyIXAMQIJKSVLYIM-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.38
Rot. Bonds9

About 3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4258630) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4258630
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC Name3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCN1C(=O)C(=C2SC(=S)N(CCCC)C2=O)c2ccccc21
InChIInChI=1S/C22H28N2O2S2/c1-3-5-7-8-11-15-23-17-13-10-9-12-16(17)18(20(23)25)19-21(26)24(14-6-4-2)22(27)28-19/h9-10,12-13H,3-8,11,14-15H2,1-2H3
InChIKeyIXAMQIJKSVLYIM-UHFFFAOYSA-N
XLogP5.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809
methyl 2-[5-(1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3419625
ethyl 2-[5-(1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3305454
methyl 4-[(5Z)-4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199166
(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6001211
(5E)-5-(1-butyl-2-oxoindol-3-ylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060114
5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3850101
(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19165116
(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6299887
3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3739906
2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
CID 3813432

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4258630) is 3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)C(=C2SC(=S)N(CCCC)C2=O)c2ccccc21.
What is the InChIKey of 3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IXAMQIJKSVLYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-3-5-7-8-11-15-23-17-13-10-9-12-16(17)18(20(23)25)19-21(26)24(14-6-4-2)22(27)28-19/h9-10,12-13H,3-8,11,14-15H2,1-2H3.
What are the key properties of 3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 416.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4258630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).