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

C17H12BrNOS3 — CID 2191289

IUPAC(5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C17H12BrNOS3/c1-22-14-8-2-11(3-9-14)10-15-16(20)19(17(21)23-15)13-6-4-12(18)5-7-13/h2-10H,1H3/b15-10-
InChIKeyLUYKSNXKZHLLKN-GDNBJRDFSA-N
MW422.39 g/mol
LogP5.58
Rot. Bonds3

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

(5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2191289) has the molecular formula C17H12BrNOS3 and a molecular weight of 422.39 g/mol. Its IUPAC name is (5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2191289
Molecular FormulaC17H12BrNOS3
Molecular Weight422.39 g/mol
Exact Mass420.93
IUPAC Name(5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C17H12BrNOS3/c1-22-14-8-2-11(3-9-14)10-15-16(20)19(17(21)23-15)13-6-4-12(18)5-7-13/h2-10H,1H3/b15-10-
InChIKeyLUYKSNXKZHLLKN-GDNBJRDFSA-N
XLogP5.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207642
(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870234
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
5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110971
(5E)-3-(4-bromophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345389
3-(4-bromophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3095842
3-[5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 3337634
3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4206074
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
2-[4-[(E)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411249

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2191289) is (5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CSc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LUYKSNXKZHLLKN-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12BrNOS3/c1-22-14-8-2-11(3-9-14)10-15-16(20)19(17(21)23-15)13-6-4-12(18)5-7-13/h2-10H,1H3/b15-10-.
What are the key properties of (5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 422.39 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2191289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).