5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17BrN2O3S2 — CID 3568959

IUPAC5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S
InChIInChI=1S/C21H17BrN2O3S2/c1-27-10-9-23-20(26)18(29-21(23)28)17-15-11-14(22)7-8-16(15)24(19(17)25)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyGNPNFRQZZKYMDJ-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.21
Rot. Bonds5

About 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3568959) has the molecular formula C21H17BrN2O3S2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3568959
Molecular FormulaC21H17BrN2O3S2
Molecular Weight489.42 g/mol
Exact Mass487.99
IUPAC Name5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S
InChIInChI=1S/C21H17BrN2O3S2/c1-27-10-9-23-20(26)18(29-21(23)28)17-15-11-14(22)7-8-16(15)24(19(17)25)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyGNPNFRQZZKYMDJ-UHFFFAOYSA-N
XLogP4.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3568959) is 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S.
What is the InChIKey of 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GNPNFRQZZKYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S2/c1-27-10-9-23-20(26)18(29-21(23)28)17-15-11-14(22)7-8-16(15)24(19(17)25)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 489.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3568959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).