(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H22BrN3OS2 — CID 99902744

IUPAC(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/SC(=S)N(CNc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C21H22BrN3OS2/c1-3-24(4-2)18-11-5-15(6-12-18)13-19-20(26)25(21(27)28-19)14-23-17-9-7-16(22)8-10-17/h5-13,23H,3-4,14H2,1-2H3/b19-13+
InChIKeyUSXCSSJJNRZXAL-CPNJWEJPSA-N
MW476.47 g/mol
LogP5.57
Rot. Bonds7

About (5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 99902744) has the molecular formula C21H22BrN3OS2 and a molecular weight of 476.47 g/mol. Its IUPAC name is (5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID99902744
Molecular FormulaC21H22BrN3OS2
Molecular Weight476.47 g/mol
Exact Mass475.04
IUPAC Name(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/SC(=S)N(CNc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C21H22BrN3OS2/c1-3-24(4-2)18-11-5-15(6-12-18)13-19-20(26)25(21(27)28-19)14-23-17-9-7-16(22)8-10-17/h5-13,23H,3-4,14H2,1-2H3/b19-13+
InChIKeyUSXCSSJJNRZXAL-CPNJWEJPSA-N
XLogP5.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(5Z)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56696500
(5E)-3-[(4-bromoanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2313114
5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110971
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902153
5-[[4-(diethylamino)phenyl]methylidene]-3-[(4-ethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4184448
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072624
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1244216
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
(5E)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51521123
5-[(4-bromophenyl)methylidene]-3-[(4-chloro-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74373687
(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 171978367

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 99902744) is (5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/C=C2/SC(=S)N(CNc3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of (5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is USXCSSJJNRZXAL-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H22BrN3OS2/c1-3-24(4-2)18-11-5-15(6-12-18)13-19-20(26)25(21(27)28-19)14-23-17-9-7-16(22)8-10-17/h5-13,23H,3-4,14H2,1-2H3/b19-13+.
What are the key properties of (5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.47 g/mol, XLogP of 5.57, 7 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-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 99902744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).