2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium

C17H16BrN4OS+ — CID 9393898

IUPAC2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCn1c(=C(C#N)C#N)s/c(=C/c2cccc(Br)c2)c1=O
InChIInChI=1S/C17H15BrN4OS/c1-21(2)6-7-22-16(23)15(24-17(22)13(10-19)11-20)9-12-4-3-5-14(18)8-12/h3-5,8-9H,6-7H2,1-2H3/p+1/b15-9+
InChIKeyBMLWPJACLWOMIG-OQLLNIDSSA-O
MW404.31 g/mol
LogP-0.16
Rot. Bonds4

About 2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium

2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium (PubChem CID 9393898) has the molecular formula C17H16BrN4OS+ and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium
PubChem CID9393898
Molecular FormulaC17H16BrN4OS+
Molecular Weight404.31 g/mol
Exact Mass403.02
IUPAC Name2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCn1c(=C(C#N)C#N)s/c(=C/c2cccc(Br)c2)c1=O
InChIInChI=1S/C17H15BrN4OS/c1-21(2)6-7-22-16(23)15(24-17(22)13(10-19)11-20)9-12-4-3-5-14(18)8-12/h3-5,8-9H,6-7H2,1-2H3/p+1/b15-9+
InChIKeyBMLWPJACLWOMIG-OQLLNIDSSA-O
XLogP-0.16
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 9394180
2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 9393716
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652974
2-[(5E)-3-ethyl-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 17409888
(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6052882
2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 2400364
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 6079740
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652801
2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 5223497
(2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile
CID 8862137
2-[(5Z)-3-(3-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8862169
2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 18074846

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium (CID 9393898) is 2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium is C[NH+](C)CCn1c(=C(C#N)C#N)s/c(=C/c2cccc(Br)c2)c1=O.
What is the InChIKey of 2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium?
The InChIKey is BMLWPJACLWOMIG-OQLLNIDSSA-O. The full InChI is InChI=1S/C17H15BrN4OS/c1-21(2)6-7-22-16(23)15(24-17(22)13(10-19)11-20)9-12-4-3-5-14(18)8-12/h3-5,8-9H,6-7H2,1-2H3/p+1/b15-9+.
What are the key properties of 2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium?
2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium has a molecular weight of 404.31 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium is sourced from PubChem (CID 9393898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).