3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12Br2N2O2S2 — CID 3101821

IUPAC3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=NN2C(=O)C(=Cc3cccc(Br)c3)SC2=S)cc1Br
InChIInChI=1S/C18H12Br2N2O2S2/c1-24-15-6-5-12(8-14(15)20)10-21-22-17(23)16(26-18(22)25)9-11-3-2-4-13(19)7-11/h2-10H,1H3
InChIKeyUBPDUFXICLPTED-UHFFFAOYSA-N
MW512.25 g/mol
LogP5.46
Rot. Bonds4

About 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3101821) has the molecular formula C18H12Br2N2O2S2 and a molecular weight of 512.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3101821
Molecular FormulaC18H12Br2N2O2S2
Molecular Weight512.25 g/mol
Exact Mass509.87
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=NN2C(=O)C(=Cc3cccc(Br)c3)SC2=S)cc1Br
InChIInChI=1S/C18H12Br2N2O2S2/c1-24-15-6-5-12(8-14(15)20)10-21-22-17(23)16(26-18(22)25)9-11-3-2-4-13(19)7-11/h2-10H,1H3
InChIKeyUBPDUFXICLPTED-UHFFFAOYSA-N
XLogP5.46
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.25
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(benzylideneamino)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3495094
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3753318
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135822299
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894639
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120184
2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid
CID 3296438
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166326
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120180
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713085
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166329
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713359
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528354

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3101821) is 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C=NN2C(=O)C(=Cc3cccc(Br)c3)SC2=S)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UBPDUFXICLPTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2N2O2S2/c1-24-15-6-5-12(8-14(15)20)10-21-22-17(23)16(26-18(22)25)9-11-3-2-4-13(19)7-11/h2-10H,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.25 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3101821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).