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

C20H15BrN2O2S2 — CID 6247553

IUPAC(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S
InChIInChI=1S/C20H15BrN2O2S2/c1-2-22-19(25)17(27-20(22)26)16-14-10-13(21)8-9-15(14)23(18(16)24)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b17-16-
InChIKeyWEBJLYKRUDHFRH-MSUUIHNZSA-N
MW459.39 g/mol
LogP4.59
Rot. Bonds3

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

(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6247553) has the molecular formula C20H15BrN2O2S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6247553
Molecular FormulaC20H15BrN2O2S2
Molecular Weight459.39 g/mol
Exact Mass457.98
IUPAC Name(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S
InChIInChI=1S/C20H15BrN2O2S2/c1-2-22-19(25)17(27-20(22)26)16-14-10-13(21)8-9-15(14)23(18(16)24)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b17-16-
InChIKeyWEBJLYKRUDHFRH-MSUUIHNZSA-N
XLogP4.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 54.59
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

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CID 27301509

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6247553) is (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S.
What is the InChIKey of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WEBJLYKRUDHFRH-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H15BrN2O2S2/c1-2-22-19(25)17(27-20(22)26)16-14-10-13(21)8-9-15(14)23(18(16)24)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b17-16-.
What are the key properties of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 459.39 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6247553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).