(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13BrFNOS2 — CID 126357280

IUPAC(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(F)c(Br)c3)SC2=S)c(C)c1
InChIInChI=1S/C18H13BrFNOS2/c1-10-3-6-15(11(2)7-10)21-17(22)16(24-18(21)23)9-12-4-5-14(20)13(19)8-12/h3-9H,1-2H3/b16-9-
InChIKeyVCXFDPVXDOMMKG-SXGWCWSVSA-N
MW422.34 g/mol
LogP5.61
Rot. Bonds2

About (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126357280) has the molecular formula C18H13BrFNOS2 and a molecular weight of 422.34 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126357280
Molecular FormulaC18H13BrFNOS2
Molecular Weight422.34 g/mol
Exact Mass420.96
IUPAC Name(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(F)c(Br)c3)SC2=S)c(C)c1
InChIInChI=1S/C18H13BrFNOS2/c1-10-3-6-15(11(2)7-10)21-17(22)16(24-18(21)23)9-12-4-5-14(20)13(19)8-12/h3-9H,1-2H3/b16-9-
InChIKeyVCXFDPVXDOMMKG-SXGWCWSVSA-N
XLogP5.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350250
4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713961
5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920391
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471004
(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5499465
5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920464
(5E)-3-(2,4-dimethylphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341774
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24564700
(5Z)-5-[(4-bromophenyl)methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528362
(5Z)-3-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1386162
(5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339747

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126357280) is (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc(F)c(Br)c3)SC2=S)c(C)c1.
What is the InChIKey of (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VCXFDPVXDOMMKG-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H13BrFNOS2/c1-10-3-6-15(11(2)7-10)21-17(22)16(24-18(21)23)9-12-4-5-14(20)13(19)8-12/h3-9H,1-2H3/b16-9-.
What are the key properties of (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 422.34 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126357280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).