5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16BrN3O2S2 — CID 3697862

IUPAC5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C=NN2C(=O)C(=Cc3cc(Br)ccc3O)SC2=S)cc1
InChIInChI=1S/C19H16BrN3O2S2/c1-22(2)15-6-3-12(4-7-15)11-21-23-18(25)17(27-19(23)26)10-13-9-14(20)5-8-16(13)24/h3-11,24H,1-2H3
InChIKeyMOGMLDNWGXLWGN-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.46
Rot. Bonds4

About 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3697862) has the molecular formula C19H16BrN3O2S2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3697862
Molecular FormulaC19H16BrN3O2S2
Molecular Weight462.39 g/mol
Exact Mass460.99
IUPAC Name5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(C=NN2C(=O)C(=Cc3cc(Br)ccc3O)SC2=S)cc1
InChIInChI=1S/C19H16BrN3O2S2/c1-22(2)15-6-3-12(4-7-15)11-21-23-18(25)17(27-19(23)26)10-13-9-14(20)5-8-16(13)24/h3-11,24H,1-2H3
InChIKeyMOGMLDNWGXLWGN-UHFFFAOYSA-N
XLogP4.46
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713381
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713095
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713367
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3753318
3-[[4-(dimethylamino)phenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3293369
(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713093
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6512745
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135568099
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166326
2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135821713
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120188
(5E)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166323

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3697862) is 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(C=NN2C(=O)C(=Cc3cc(Br)ccc3O)SC2=S)cc1.
What is the InChIKey of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MOGMLDNWGXLWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S2/c1-22(2)15-6-3-12(4-7-15)11-21-23-18(25)17(27-19(23)26)10-13-9-14(20)5-8-16(13)24/h3-11,24H,1-2H3.
What are the key properties of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 462.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3697862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).