(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione

C20H13BrN2O4S — CID 126224418

IUPAC(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)/C(=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21
InChIInChI=1S/C20H13BrN2O4S/c1-22-14-5-3-2-4-13(14)16(18(22)25)17-19(26)23(20(27)28-17)10-15(24)11-6-8-12(21)9-7-11/h2-9H,10H2,1H3/b17-16+
InChIKeyDMTZKACSQPZALH-WUKNDPDISA-N
MW457.31 g/mol
LogP3.71
Rot. Bonds3

About (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 126224418) has the molecular formula C20H13BrN2O4S and a molecular weight of 457.31 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
PubChem CID126224418
Molecular FormulaC20H13BrN2O4S
Molecular Weight457.31 g/mol
Exact Mass455.98
IUPAC Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)/C(=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21
InChIInChI=1S/C20H13BrN2O4S/c1-22-14-5-3-2-4-13(14)16(18(22)25)17-19(26)23(20(27)28-17)10-15(24)11-6-8-12(21)9-7-11/h2-9H,10H2,1H3/b17-16+
InChIKeyDMTZKACSQPZALH-WUKNDPDISA-N
XLogP3.71
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione (CID 126224418) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione is CN1C(=O)/C(=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21.
What is the InChIKey of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is DMTZKACSQPZALH-WUKNDPDISA-N. The full InChI is InChI=1S/C20H13BrN2O4S/c1-22-14-5-3-2-4-13(14)16(18(22)25)17-19(26)23(20(27)28-17)10-15(24)11-6-8-12(21)9-7-11/h2-9H,10H2,1H3/b17-16+.
What are the key properties of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 457.31 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126224418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).