(5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H21BrN2O3S2 — CID 2060217

IUPAC(5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C2/SC(=S)N(CCCOCC)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C19H21BrN2O3S2/c1-3-8-21-14-7-6-12(20)11-13(14)15(17(21)23)16-18(24)22(19(26)27-16)9-5-10-25-4-2/h6-7,11H,3-5,8-10H2,1-2H3/b16-15+
InChIKeyOLKUGDSVQKOFQO-FOCLMDBBSA-N
MW469.43 g/mol
LogP4.20
Rot. Bonds7

About (5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2060217) has the molecular formula C19H21BrN2O3S2 and a molecular weight of 469.43 g/mol. Its IUPAC name is (5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2060217
Molecular FormulaC19H21BrN2O3S2
Molecular Weight469.43 g/mol
Exact Mass468.02
IUPAC Name(5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C2/SC(=S)N(CCCOCC)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C19H21BrN2O3S2/c1-3-8-21-14-7-6-12(20)11-13(14)15(17(21)23)16-18(24)22(19(26)27-16)9-5-10-25-4-2/h6-7,11H,3-5,8-10H2,1-2H3/b16-15+
InChIKeyOLKUGDSVQKOFQO-FOCLMDBBSA-N
XLogP4.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6156830
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-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139233
(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-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6177287
3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2142578
3-benzyl-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4669350
5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3720567
5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4081011
5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3568959
(5Z)-3-(3-ethoxypropyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139025
(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6247553

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2060217) is (5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C2/SC(=S)N(CCCOCC)C2=O)c2cc(Br)ccc21.
What is the InChIKey of (5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OLKUGDSVQKOFQO-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H21BrN2O3S2/c1-3-8-21-14-7-6-12(20)11-13(14)15(17(21)23)16-18(24)22(19(26)27-16)9-5-10-25-4-2/h6-7,11H,3-5,8-10H2,1-2H3/b16-15+.
What are the key properties of (5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 469.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2060217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).