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

C20H22N2O2S2 — CID 23882209

IUPAC5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(=C2SC(=S)N(C3CCCC3)C2=O)c2ccccc21
InChIInChI=1S/C20H22N2O2S2/c1-2-3-12-21-15-11-7-6-10-14(15)16(18(21)23)17-19(24)22(20(25)26-17)13-8-4-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3
InChIKeyNUTZFPBTCMUEBK-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.35
Rot. Bonds4

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

5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23882209) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23882209
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(=C2SC(=S)N(C3CCCC3)C2=O)c2ccccc21
InChIInChI=1S/C20H22N2O2S2/c1-2-3-12-21-15-11-7-6-10-14(15)16(18(21)23)17-19(24)22(20(25)26-17)13-8-4-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3
InChIKeyNUTZFPBTCMUEBK-UHFFFAOYSA-N
XLogP4.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3-cyclohexyl-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283823
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
3-(1,1-dioxothiolan-3-yl)-5-[1-(3-methylbutyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71952362
(5E)-5-(1-butyl-2-oxoindol-3-ylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060114
5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720
(5Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6889157
(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6299887
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809
(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19165116
methyl 4-[(5Z)-4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199166
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

Frequently Asked Questions

What is the IUPAC name of 5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23882209) is 5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=C2SC(=S)N(C3CCCC3)C2=O)c2ccccc21.
What is the InChIKey of 5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NUTZFPBTCMUEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-2-3-12-21-15-11-7-6-10-14(15)16(18(21)23)17-19(24)22(20(25)26-17)13-8-4-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3.
What are the key properties of 5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 386.54 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butyl-2-oxoindol-3-ylidene)-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23882209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).