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

C20H19BrN2OS2 — CID 3110971

IUPAC5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(N2C(=O)C(=Cc3ccc(Br)cc3)SC2=S)cc1
InChIInChI=1S/C20H19BrN2OS2/c1-3-22(4-2)16-9-11-17(12-10-16)23-19(24)18(26-20(23)25)13-14-5-7-15(21)8-6-14/h5-13H,3-4H2,1-2H3
InChIKeyRKNHSBASHMIAOU-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.70
Rot. Bonds5

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

5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3110971) has the molecular formula C20H19BrN2OS2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3110971
Molecular FormulaC20H19BrN2OS2
Molecular Weight447.42 g/mol
Exact Mass446.01
IUPAC Name5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(N2C(=O)C(=Cc3ccc(Br)cc3)SC2=S)cc1
InChIInChI=1S/C20H19BrN2OS2/c1-3-22(4-2)16-9-11-17(12-10-16)23-19(24)18(26-20(23)25)13-14-5-7-15(21)8-6-14/h5-13H,3-4H2,1-2H3
InChIKeyRKNHSBASHMIAOU-UHFFFAOYSA-N
XLogP5.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

5-[[4-(diethylamino)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906289
3-[4-(diethylamino)phenyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3818873
4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207642
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713757
5-[[4-(diethylamino)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2921015
5-[(4-bromophenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906432
(5Z)-3-(4-bromophenyl)-5-[(4-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358323
(5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191289
(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902744
(5Z)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56696500
3-[4-(diethylamino)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1414413
3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4206074

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3110971) is 5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(CC)c1ccc(N2C(=O)C(=Cc3ccc(Br)cc3)SC2=S)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RKNHSBASHMIAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2OS2/c1-3-22(4-2)16-9-11-17(12-10-16)23-19(24)18(26-20(23)25)13-14-5-7-15(21)8-6-14/h5-13H,3-4H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 447.42 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3110971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).