(2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one

C21H18BrN5OS2 — CID 135490447

IUPAC(2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC/C(=N\N=C1/SCC(=O)N1c1ccc(Br)cc1)c1c(C)[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C21H18BrN5OS2/c1-13-19(27(20(29)23-13)16-6-4-3-5-7-16)14(2)24-25-21-26(18(28)12-30-21)17-10-8-15(22)9-11-17/h3-11H,12H2,1-2H3,(H,23,29)/b24-14+,25-21-
InChIKeyMMUNZMDVJOFDPN-HZCJYTJWSA-N
MW500.45 g/mol
LogP5.47
Rot. Bonds4

About (2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135490447) has the molecular formula C21H18BrN5OS2 and a molecular weight of 500.45 g/mol. Its IUPAC name is (2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135490447
Molecular FormulaC21H18BrN5OS2
Molecular Weight500.45 g/mol
Exact Mass499.01
IUPAC Name(2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC/C(=N\N=C1/SCC(=O)N1c1ccc(Br)cc1)c1c(C)[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C21H18BrN5OS2/c1-13-19(27(20(29)23-13)16-6-4-3-5-7-16)14(2)24-25-21-26(18(28)12-30-21)17-10-8-15(22)9-11-17/h3-11H,12H2,1-2H3,(H,23,29)/b24-14+,25-21-
InChIKeyMMUNZMDVJOFDPN-HZCJYTJWSA-N
XLogP5.47
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 135503930
(2Z)-3-(4-methoxyphenyl)-2-[(E)-1-[5-methyl-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazol-4-yl]ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135515217
(2E)-2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 177407444
(2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 135513334
4-bromo-N-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 5175041
2-(dimethylhydrazinylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 72741463
(2Z)-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 5456730
2-(2-hydroxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 4149001
4-[(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 166643267
2-cyclopropylimino-3-phenyl-1,3-thiazolidin-4-one
CID 59813928
(2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 135894449
2-[(5-chloro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 172865253

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135490447) is (2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one is C/C(=N\N=C1/SCC(=O)N1c1ccc(Br)cc1)c1c(C)[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of (2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is MMUNZMDVJOFDPN-HZCJYTJWSA-N. The full InChI is InChI=1S/C21H18BrN5OS2/c1-13-19(27(20(29)23-13)16-6-4-3-5-7-16)14(2)24-25-21-26(18(28)12-30-21)17-10-8-15(22)9-11-17/h3-11H,12H2,1-2H3,(H,23,29)/b24-14+,25-21-.
What are the key properties of (2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 500.45 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(4-bromophenyl)-2-[(E)-1-(5-methyl-3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135490447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).