5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H20N2O4S2 — CID 4277154

IUPAC5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c(N2C(=O)C(=C3C(=O)N(Cc4ccccc4)c4ccccc43)SC2=S)c1
InChIInChI=1S/C26H20N2O4S2/c1-31-17-12-13-21(32-2)20(14-17)28-25(30)23(34-26(28)33)22-18-10-6-7-11-19(18)27(24(22)29)15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3
InChIKeyOBHRBKKAUSOKFT-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.03
Rot. Bonds5

About 5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4277154) has the molecular formula C26H20N2O4S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4277154
Molecular FormulaC26H20N2O4S2
Molecular Weight488.59 g/mol
Exact Mass488.09
IUPAC Name5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c(N2C(=O)C(=C3C(=O)N(Cc4ccccc4)c4ccccc43)SC2=S)c1
InChIInChI=1S/C26H20N2O4S2/c1-31-17-12-13-21(32-2)20(14-17)28-25(30)23(34-26(28)33)22-18-10-6-7-11-19(18)27(24(22)29)15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3
InChIKeyOBHRBKKAUSOKFT-UHFFFAOYSA-N
XLogP5.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,5-dimethoxyphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5214770
methyl 2-[3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 23791301
methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 19168276
methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1404773
3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 3316331
(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6299887
N-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1240181
(5Z)-3-(4-methoxyphenyl)-5-[2-oxo-1-(piperidin-1-ylmethyl)indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6274587
N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 3741759
5-(1-acetyl-2-oxoindol-3-ylidene)-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377817
5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3568959
(5E)-3-(2,4-dimethoxyphenyl)-5-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6207336

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4277154) is 5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(OC)c(N2C(=O)C(=C3C(=O)N(Cc4ccccc4)c4ccccc43)SC2=S)c1.
What is the InChIKey of 5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OBHRBKKAUSOKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S2/c1-31-17-12-13-21(32-2)20(14-17)28-25(30)23(34-26(28)33)22-18-10-6-7-11-19(18)27(24(22)29)15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3.
What are the key properties of 5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4277154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).