5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H21BrN2O2S2 — CID 4081011

IUPAC5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(=C2SC(=S)N(C(C)CC)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C19H21BrN2O2S2/c1-4-6-9-21-14-8-7-12(20)10-13(14)15(17(21)23)16-18(24)22(11(3)5-2)19(25)26-16/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyWEHFQIGMDVWKPF-UHFFFAOYSA-N
MW453.43 g/mol
LogP4.97
Rot. Bonds5

About 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4081011) has the molecular formula C19H21BrN2O2S2 and a molecular weight of 453.43 g/mol. Its IUPAC name is 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4081011
Molecular FormulaC19H21BrN2O2S2
Molecular Weight453.43 g/mol
Exact Mass452.02
IUPAC Name5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(=C2SC(=S)N(C(C)CC)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C19H21BrN2O2S2/c1-4-6-9-21-14-8-7-12(20)10-13(14)15(17(21)23)16-18(24)22(11(3)5-2)19(25)26-16/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyWEHFQIGMDVWKPF-UHFFFAOYSA-N
XLogP4.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 54.97
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

(5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060201
(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139233
5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3867409
5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3850101
(5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6156830
3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4669350
3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2142578
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27301503
(5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060217
5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3720567
(5E)-3-[(2R)-butan-2-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060275
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6177287

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4081011) is 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=C2SC(=S)N(C(C)CC)C2=O)c2cc(Br)ccc21.
What is the InChIKey of 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WEHFQIGMDVWKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S2/c1-4-6-9-21-14-8-7-12(20)10-13(14)15(17(21)23)16-18(24)22(11(3)5-2)19(25)26-16/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.43 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4081011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).