(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H18N2O2S2 — CID 6299887

IUPAC(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C21H18N2O2S2/c1-2-12-22-16-11-7-6-10-15(16)17(19(22)24)18-20(25)23(21(26)27-18)13-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3/b18-17-
InChIKeyLSPWWMCSLIMHMK-ZCXUNETKSA-N
MW394.52 g/mol
LogP4.21
Rot. Bonds4

About (5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6299887) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6299887
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C21H18N2O2S2/c1-2-12-22-16-11-7-6-10-15(16)17(19(22)24)18-20(25)23(21(26)27-18)13-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3/b18-17-
InChIKeyLSPWWMCSLIMHMK-ZCXUNETKSA-N
XLogP4.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.21
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

(5E)-5-(1-butyl-2-oxoindol-3-ylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060114
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6001211
3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4669350
5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6177287
methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1404773
propyl 2-[4-oxo-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4180911
(5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75537977
2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
CID 23917741
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809
3-[5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1324163

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6299887) is (5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of (5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LSPWWMCSLIMHMK-ZCXUNETKSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-2-12-22-16-11-7-6-10-15(16)17(19(22)24)18-20(25)23(21(26)27-18)13-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3/b18-17-.
What are the key properties of (5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.52 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6299887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).