5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

C12H13BrN2OS2 — CID 3513550

IUPAC5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
SMILESCC/N=C1\SC(=Cc2ccc(Br)s2)C(=O)N1CC
InChIInChI=1S/C12H13BrN2OS2/c1-3-14-12-15(4-2)11(16)9(18-12)7-8-5-6-10(13)17-8/h5-7H,3-4H2,1-2H3/b9-7?,14-12-
InChIKeyUQXXMTUKWTYUQB-XFJNYKASSA-N
MW345.29 g/mol
LogP3.82
Rot. Bonds3

About 5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (PubChem CID 3513550) has the molecular formula C12H13BrN2OS2 and a molecular weight of 345.29 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
PubChem CID3513550
Molecular FormulaC12H13BrN2OS2
Molecular Weight345.29 g/mol
Exact Mass343.97
IUPAC Name5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
SMILESCC/N=C1\SC(=Cc2ccc(Br)s2)C(=O)N1CC
InChIInChI=1S/C12H13BrN2OS2/c1-3-14-12-15(4-2)11(16)9(18-12)7-8-5-6-10(13)17-8/h5-7H,3-4H2,1-2H3/b9-7?,14-12-
InChIKeyUQXXMTUKWTYUQB-XFJNYKASSA-N
XLogP3.82
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-ethyl-2-ethylimino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838722
(5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 50853514
(5Z)-3-ethyl-2-ethylimino-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838724
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 6137186
5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride
CID 171151014
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 4515459
(5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6054887
5-[(2-bromo-3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 4687456
(5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 124532064
(5E)-3-ethyl-2-ethylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 6274134
(5Z)-3-ethyl-2-ethylimino-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 126024709
2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
CID 3959365

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (CID 3513550) is 5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is CC/N=C1\SC(=Cc2ccc(Br)s2)C(=O)N1CC.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The InChIKey is UQXXMTUKWTYUQB-XFJNYKASSA-N. The full InChI is InChI=1S/C12H13BrN2OS2/c1-3-14-12-15(4-2)11(16)9(18-12)7-8-5-6-10(13)17-8/h5-7H,3-4H2,1-2H3/b9-7?,14-12-.
What are the key properties of 5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one has a molecular weight of 345.29 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3513550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).