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

C19H14BrN3O3S — CID 13427449

IUPAC(5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)/C(=C2/SC(=O)N(CNc3ccc(Br)cc3)C2=O)c2ccccc21
InChIInChI=1S/C19H14BrN3O3S/c1-22-14-5-3-2-4-13(14)15(17(22)24)16-18(25)23(19(26)27-16)10-21-12-8-6-11(20)7-9-12/h2-9,21H,10H2,1H3/b16-15+
InChIKeyHHCFKUVWRYBDSG-FOCLMDBBSA-N
MW444.31 g/mol
LogP3.90
Rot. Bonds3

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

(5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 13427449) has the molecular formula C19H14BrN3O3S and a molecular weight of 444.31 g/mol. Its IUPAC name is (5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
PubChem CID13427449
Molecular FormulaC19H14BrN3O3S
Molecular Weight444.31 g/mol
Exact Mass442.99
IUPAC Name(5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)/C(=C2/SC(=O)N(CNc3ccc(Br)cc3)C2=O)c2ccccc21
InChIInChI=1S/C19H14BrN3O3S/c1-22-14-5-3-2-4-13(14)15(17(22)24)16-18(25)23(19(26)27-16)10-21-12-8-6-11(20)7-9-12/h2-9,21H,10H2,1H3/b16-15+
InChIKeyHHCFKUVWRYBDSG-FOCLMDBBSA-N
XLogP3.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
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-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione (CID 13427449) is (5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione is CN1C(=O)/C(=C2/SC(=O)N(CNc3ccc(Br)cc3)C2=O)c2ccccc21.
What is the InChIKey of (5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is HHCFKUVWRYBDSG-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H14BrN3O3S/c1-22-14-5-3-2-4-13(14)15(17(22)24)16-18(25)23(19(26)27-16)10-21-12-8-6-11(20)7-9-12/h2-9,21H,10H2,1H3/b16-15+.
What are the key properties of (5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
(5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 444.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-bromoanilino)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 13427449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).