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

C18H14BrNO3S2 — CID 4515054

IUPAC5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3cccc(Br)c3)SC2=S)c(OC)c1
InChIInChI=1S/C18H14BrNO3S2/c1-22-13-6-7-14(15(10-13)23-2)20-17(21)16(25-18(20)24)9-11-4-3-5-12(19)8-11/h3-10H,1-2H3
InChIKeyFSGVFLIKWHINSL-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.87
Rot. Bonds4

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

5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4515054) has the molecular formula C18H14BrNO3S2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4515054
Molecular FormulaC18H14BrNO3S2
Molecular Weight436.35 g/mol
Exact Mass434.96
IUPAC Name5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3cccc(Br)c3)SC2=S)c(OC)c1
InChIInChI=1S/C18H14BrNO3S2/c1-22-13-6-7-14(15(10-13)23-2)20-17(21)16(25-18(20)24)9-11-4-3-5-12(19)8-11/h3-10H,1-2H3
InChIKeyFSGVFLIKWHINSL-UHFFFAOYSA-N
XLogP4.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528354
3-(2,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514383
5-[(3-chlorophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515004
3-(2,4-dimethoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515310
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528393
3-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515105
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528108
3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413618
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136286
(5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50739925
(5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1376955
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528435

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4515054) is 5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)C(=Cc3cccc(Br)c3)SC2=S)c(OC)c1.
What is the InChIKey of 5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FSGVFLIKWHINSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3S2/c1-22-13-6-7-14(15(10-13)23-2)20-17(21)16(25-18(20)24)9-11-4-3-5-12(19)8-11/h3-10H,1-2H3.
What are the key properties of 5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.35 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).