(5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H12BrClN2O2S — CID 6049041

IUPAC(5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccccc2Cl)C(=O)N1CNc1cccc(Br)c1
InChIInChI=1S/C17H12BrClN2O2S/c18-12-5-3-6-13(9-12)20-10-21-16(22)15(24-17(21)23)8-11-4-1-2-7-14(11)19/h1-9,20H,10H2/b15-8-
InChIKeyYRLDRJXDDACBPV-NVNXTCNLSA-N
MW423.72 g/mol
LogP5.21
Rot. Bonds4

About (5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6049041) has the molecular formula C17H12BrClN2O2S and a molecular weight of 423.72 g/mol. Its IUPAC name is (5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6049041
Molecular FormulaC17H12BrClN2O2S
Molecular Weight423.72 g/mol
Exact Mass421.95
IUPAC Name(5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccccc2Cl)C(=O)N1CNc1cccc(Br)c1
InChIInChI=1S/C17H12BrClN2O2S/c18-12-5-3-6-13(9-12)20-10-21-16(22)15(24-17(21)23)8-11-4-1-2-7-14(11)19/h1-9,20H,10H2/b15-8-
InChIKeyYRLDRJXDDACBPV-NVNXTCNLSA-N
XLogP5.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.72
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3552312
(5E)-3-[(3-bromoanilino)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132805383
(5E)-3-[(5-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6282381
(5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132802153
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 44721561
(5E)-5-benzylidene-3-[(3-bromoanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5285221
(5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6263415
(5Z)-5-[(2,4-dibromophenyl)methylidene]-3-[(2,5-dichloroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 56695558
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-nitrophenyl)acetamide
CID 18808544
3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100820
(5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2277127
5-[(2-chlorophenyl)methylidene]-3-[(cyclohexylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 171132084

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6049041) is (5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccccc2Cl)C(=O)N1CNc1cccc(Br)c1.
What is the InChIKey of (5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YRLDRJXDDACBPV-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H12BrClN2O2S/c18-12-5-3-6-13(9-12)20-10-21-16(22)15(24-17(21)23)8-11-4-1-2-7-14(11)19/h1-9,20H,10H2/b15-8-.
What are the key properties of (5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 423.72 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6049041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).