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

C20H14N2O4S2 — CID 18841241

IUPACmethyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S
InChIInChI=1S/C20H14N2O4S2/c1-21-13-9-5-3-7-11(13)15(17(21)23)16-18(24)22(20(27)28-16)14-10-6-4-8-12(14)19(25)26-2/h3-10H,1-2H3/b16-15-
InChIKeyJJSCPZQLFNZHFB-NXVVXOECSA-N
MW410.48 g/mol
LogP3.23
Rot. Bonds2

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

methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 18841241) has the molecular formula C20H14N2O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID18841241
Molecular FormulaC20H14N2O4S2
Molecular Weight410.48 g/mol
Exact Mass410.04
IUPAC Namemethyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S
InChIInChI=1S/C20H14N2O4S2/c1-21-13-9-5-3-7-11(13)15(17(21)23)16-18(24)22(20(27)28-16)14-10-6-4-8-12(14)19(25)26-2/h3-10H,1-2H3/b16-15-
InChIKeyJJSCPZQLFNZHFB-NXVVXOECSA-N
XLogP3.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 18841241) is methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is COC(=O)c1ccccc1N1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S.
What is the InChIKey of methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is JJSCPZQLFNZHFB-NXVVXOECSA-N. The full InChI is InChI=1S/C20H14N2O4S2/c1-21-13-9-5-3-7-11(13)15(17(21)23)16-18(24)22(20(27)28-16)14-10-6-4-8-12(14)19(25)26-2/h3-10H,1-2H3/b16-15-.
What are the key properties of methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 410.48 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 18841241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).