(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H20N2O3S2 — CID 32884847

IUPAC(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C23H20N2O3S2/c26-21-19(20-22(27)25(23(29)30-20)14-16-9-6-12-28-16)17-10-4-5-11-18(17)24(21)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/b20-19-/t16-/m1/s1
InChIKeyJIIXTURJMAEMBN-DVSFIDLUSA-N
MW436.56 g/mol
LogP3.98
Rot. Bonds4

About (5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 32884847) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID32884847
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Name(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C23H20N2O3S2/c26-21-19(20-22(27)25(23(29)30-20)14-16-9-6-12-28-16)17-10-4-5-11-18(17)24(21)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/b20-19-/t16-/m1/s1
InChIKeyJIIXTURJMAEMBN-DVSFIDLUSA-N
XLogP3.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 2139458
N-(4-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 3367659
N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 3692346
(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6299887
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27301509
methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1404773
3-[5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1324163
(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23861874
N-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1240181
5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3855090
(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6001211
(5Z)-3-(3-ethoxypropyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139025

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 32884847) is (5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC(=S)N1C[C@H]1CCCO1.
What is the InChIKey of (5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JIIXTURJMAEMBN-DVSFIDLUSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c26-21-19(20-22(27)25(23(29)30-20)14-16-9-6-12-28-16)17-10-4-5-11-18(17)24(21)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/b20-19-/t16-/m1/s1.
What are the key properties of (5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.56 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 32884847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).