(5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H18N2O2S2 — CID 2060275

IUPAC(5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@@H](C)N1C(=O)/C(=C2\C(=O)N(CC)c3ccccc32)SC1=S
InChIInChI=1S/C17H18N2O2S2/c1-4-10(3)19-16(21)14(23-17(19)22)13-11-8-6-7-9-12(11)18(5-2)15(13)20/h6-10H,4-5H2,1-3H3/b14-13+/t10-/m1/s1
InChIKeyZGCPBELWXCOKKY-WBNXYMAISA-N
MW346.48 g/mol
LogP3.42
Rot. Bonds3

About (5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2060275) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2060275
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name(5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@@H](C)N1C(=O)/C(=C2\C(=O)N(CC)c3ccccc32)SC1=S
InChIInChI=1S/C17H18N2O2S2/c1-4-10(3)19-16(21)14(23-17(19)22)13-11-8-6-7-9-12(11)18(5-2)15(13)20/h6-10H,4-5H2,1-3H3/b14-13+/t10-/m1/s1
InChIKeyZGCPBELWXCOKKY-WBNXYMAISA-N
XLogP3.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.42
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

2-[5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3535432
5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3867409
ethyl 4-[[2-[(3Z)-3-[3-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 27349575
5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27301503
5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4081011
5-(1-methyl-2-oxoindol-3-ylidene)-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350406
3-cyclohexyl-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283823
methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1404766
5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5115517
acetic acid;2-[(5Z)-5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 45047426
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2060275) is (5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)N1C(=O)/C(=C2\C(=O)N(CC)c3ccccc32)SC1=S.
What is the InChIKey of (5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZGCPBELWXCOKKY-WBNXYMAISA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-4-10(3)19-16(21)14(23-17(19)22)13-11-8-6-7-9-12(11)18(5-2)15(13)20/h6-10H,4-5H2,1-3H3/b14-13+/t10-/m1/s1.
What are the key properties of (5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 346.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2060275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).