methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C21H16N2O4S2 — CID 1404773

IUPACmethyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S
InChIInChI=1S/C21H16N2O4S2/c1-27-16(24)12-23-20(26)18(29-21(23)28)17-14-9-5-6-10-15(14)22(19(17)25)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyMWHRJUSSENHUHP-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.98
Rot. Bonds4

About methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 1404773) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID1404773
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Namemethyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S
InChIInChI=1S/C21H16N2O4S2/c1-27-16(24)12-23-20(26)18(29-21(23)28)17-14-9-5-6-10-15(14)22(19(17)25)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyMWHRJUSSENHUHP-UHFFFAOYSA-N
XLogP2.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.98
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'}

Analyze methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1404766
methyl 2-[5-(1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3419625
N-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1240181
(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6299887
methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 19168275
methyl 6-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195872
acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 45047422
3-[5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1324163
methyl 4-[(5Z)-4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199166
propyl 2-[4-oxo-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4180911
acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 45047430
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 1404773) is methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S.
What is the InChIKey of methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is MWHRJUSSENHUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-27-16(24)12-23-20(26)18(29-21(23)28)17-14-9-5-6-10-15(14)22(19(17)25)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 424.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1404773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).