5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12BrNOS2 — CID 3097390

IUPAC5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=CC(Br)=Cc2ccccc2)SC(=S)N1c1ccccc1
InChIInChI=1S/C18H12BrNOS2/c19-14(11-13-7-3-1-4-8-13)12-16-17(21)20(18(22)23-16)15-9-5-2-6-10-15/h1-12H
InChIKeyMITHORDOJMFMMW-UHFFFAOYSA-N
MW402.34 g/mol
LogP5.37
Rot. Bonds3

About 5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3097390) has the molecular formula C18H12BrNOS2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3097390
Molecular FormulaC18H12BrNOS2
Molecular Weight402.34 g/mol
Exact Mass400.95
IUPAC Name5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=CC(Br)=Cc2ccccc2)SC(=S)N1c1ccccc1
InChIInChI=1S/C18H12BrNOS2/c19-14(11-13-7-3-1-4-8-13)12-16-17(21)20(18(22)23-16)15-9-5-2-6-10-15/h1-12H
InChIKeyMITHORDOJMFMMW-UHFFFAOYSA-N
XLogP5.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.37
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

(5Z)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1232834
(5E)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2246725
(2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid
CID 34552324
(5Z)-3-(4-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528444
3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3118785
(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1350390
(5Z)-3-(2,6-dimethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838989
2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4762332
(5Z)-3-(2-fluorophenyl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417314
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387533
(5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6760066

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3097390) is 5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=CC(Br)=Cc2ccccc2)SC(=S)N1c1ccccc1.
What is the InChIKey of 5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MITHORDOJMFMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNOS2/c19-14(11-13-7-3-1-4-8-13)12-16-17(21)20(18(22)23-16)15-9-5-2-6-10-15/h1-12H.
What are the key properties of 5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 402.34 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3-phenylprop-2-enylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3097390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).