(5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H16N2O2S2 — CID 2184121

IUPAC(5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S
InChIInChI=1S/C16H16N2O2S2/c1-3-4-9-18-15(20)13(22-16(18)21)12-10-7-5-6-8-11(10)17(2)14(12)19/h5-8H,3-4,9H2,1-2H3/b13-12-
InChIKeyNPWJXAHATIYFLI-SEYXRHQNSA-N
MW332.45 g/mol
LogP3.03
Rot. Bonds3

About (5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2184121) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2184121
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name(5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S
InChIInChI=1S/C16H16N2O2S2/c1-3-4-9-18-15(20)13(22-16(18)21)12-10-7-5-6-8-11(10)17(2)14(12)19/h5-8H,3-4,9H2,1-2H3/b13-12-
InChIKeyNPWJXAHATIYFLI-SEYXRHQNSA-N
XLogP3.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2184121) is (5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S.
What is the InChIKey of (5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NPWJXAHATIYFLI-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-3-4-9-18-15(20)13(22-16(18)21)12-10-7-5-6-8-11(10)17(2)14(12)19/h5-8H,3-4,9H2,1-2H3/b13-12-.
What are the key properties of (5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2184121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).