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

C18H14BrNOS2 — CID 6528349

IUPAC(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S
InChIInChI=1S/C18H14BrNOS2/c1-2-13-7-3-4-9-15(13)20-17(21)16(23-18(20)22)11-12-6-5-8-14(19)10-12/h3-11H,2H2,1H3/b16-11-
InChIKeyZSOUGMAOZJDJGP-WJDWOHSUSA-N
MW404.35 g/mol
LogP5.42
Rot. Bonds3

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

(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6528349) has the molecular formula C18H14BrNOS2 and a molecular weight of 404.35 g/mol. Its IUPAC name is (5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6528349
Molecular FormulaC18H14BrNOS2
Molecular Weight404.35 g/mol
Exact Mass402.97
IUPAC Name(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S
InChIInChI=1S/C18H14BrNOS2/c1-2-13-7-3-4-9-15(13)20-17(21)16(23-18(20)22)11-12-6-5-8-14(19)10-12/h3-11H,2H2,1H3/b16-11-
InChIKeyZSOUGMAOZJDJGP-WJDWOHSUSA-N
XLogP5.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.42
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

5-benzylidene-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514260
3-(2-ethylphenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514327
5-[(3-bromophenyl)methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515055
3-(2-ethylphenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514969
3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514539
(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528351
5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515054
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528354
(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6136578
5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351655
3-(3-bromophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849501
(5Z)-5-benzylidene-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122714055

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6528349) is (5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccccc1N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S.
What is the InChIKey of (5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZSOUGMAOZJDJGP-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14BrNOS2/c1-2-13-7-3-4-9-15(13)20-17(21)16(23-18(20)22)11-12-6-5-8-14(19)10-12/h3-11H,2H2,1H3/b16-11-.
What are the key properties of (5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 404.35 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6528349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).