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

C20H18BrN3O2S2 — CID 3753318

IUPAC3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=NN2C(=O)C(=Cc3ccc(N(C)C)cc3)SC2=S)cc1Br
InChIInChI=1S/C20H18BrN3O2S2/c1-23(2)15-7-4-13(5-8-15)11-18-19(25)24(20(27)28-18)22-12-14-6-9-17(26-3)16(21)10-14/h4-12H,1-3H3
InChIKeyPHHVCTKURYLXRC-UHFFFAOYSA-N
MW476.42 g/mol
LogP4.76
Rot. Bonds5

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

3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3753318) has the molecular formula C20H18BrN3O2S2 and a molecular weight of 476.42 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3753318
Molecular FormulaC20H18BrN3O2S2
Molecular Weight476.42 g/mol
Exact Mass475.00
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=NN2C(=O)C(=Cc3ccc(N(C)C)cc3)SC2=S)cc1Br
InChIInChI=1S/C20H18BrN3O2S2/c1-23(2)15-7-4-13(5-8-15)11-18-19(25)24(20(27)28-18)22-12-14-6-9-17(26-3)16(21)10-14/h4-12H,1-3H3
InChIKeyPHHVCTKURYLXRC-UHFFFAOYSA-N
XLogP4.76
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': '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-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3101821
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713095
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894639
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135822299
(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713093
5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3697862
(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-(diethylamino)phenyl]methylidene]-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713442
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166326
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498607

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3753318) is 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C=NN2C(=O)C(=Cc3ccc(N(C)C)cc3)SC2=S)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PHHVCTKURYLXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S2/c1-23(2)15-7-4-13(5-8-15)11-18-19(25)24(20(27)28-18)22-12-14-6-9-17(26-3)16(21)10-14/h4-12H,1-3H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3753318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).