(5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one

C18H16BrN3OS — CID 137064982

IUPAC(5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1
InChIInChI=1S/C18H16BrN3OS/c1-22(2)15-8-6-12(7-9-15)10-16-17(23)21-18(24-16)20-14-5-3-4-13(19)11-14/h3-11H,1-2H3,(H,20,21,23)/b16-10-
InChIKeyIWTNVANTPBBQRY-YBEGLDIGSA-N
MW402.32 g/mol
LogP4.41
Rot. Bonds3

About (5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137064982) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is (5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137064982
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name(5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1
InChIInChI=1S/C18H16BrN3OS/c1-22(2)15-8-6-12(7-9-15)10-16-17(23)21-18(24-16)20-14-5-3-4-13(19)11-14/h3-11H,1-2H3,(H,20,21,23)/b16-10-
InChIKeyIWTNVANTPBBQRY-YBEGLDIGSA-N
XLogP4.41
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135617916
5-[[4-(dimethylamino)phenyl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523281
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135841106
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137064752
2-(3-bromophenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135436073
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135426157
(5Z)-5-[(4-bromophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135527492
(5Z)-2-(4-anilinophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137165829
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188
(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 135648181
5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(3-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135515725

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137064982) is (5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1.
What is the InChIKey of (5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is IWTNVANTPBBQRY-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-22(2)15-8-6-12(7-9-15)10-16-17(23)21-18(24-16)20-14-5-3-4-13(19)11-14/h3-11H,1-2H3,(H,20,21,23)/b16-10-.
What are the key properties of (5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 402.32 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).