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

C20H21N3OS — CID 135426157

IUPAC(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2/NC(=O)/C(=C\c3ccc(N(C)C)cc3)S2)c1C
InChIInChI=1S/C20H21N3OS/c1-13-6-5-7-17(14(13)2)21-20-22-19(24)18(25-20)12-15-8-10-16(11-9-15)23(3)4/h5-12H,1-4H3,(H,21,22,24)/b18-12+
InChIKeyKSJOYRGWVOCRNO-LDADJPATSA-N
MW351.48 g/mol
LogP4.26
Rot. Bonds3

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

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135426157) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135426157
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2/NC(=O)/C(=C\c3ccc(N(C)C)cc3)S2)c1C
InChIInChI=1S/C20H21N3OS/c1-13-6-5-7-17(14(13)2)21-20-22-19(24)18(25-20)12-15-8-10-16(11-9-15)23(3)4/h5-12H,1-4H3,(H,21,22,24)/b18-12+
InChIKeyKSJOYRGWVOCRNO-LDADJPATSA-N
XLogP4.26
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.26
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-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135841106
(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135442979
5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135523277
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]imino-1,3-thiazolidin-4-one
CID 137165917
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135617916
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
2-(2,3-dimethylphenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135491592
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137050256
(5E)-2-(2,3-dimethylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745009
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533
(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 135648181
(5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137064982

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135426157) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2/NC(=O)/C(=C\c3ccc(N(C)C)cc3)S2)c1C.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is KSJOYRGWVOCRNO-LDADJPATSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-6-5-7-17(14(13)2)21-20-22-19(24)18(25-20)12-15-8-10-16(11-9-15)23(3)4/h5-12H,1-4H3,(H,21,22,24)/b18-12+.
What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 351.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135426157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).