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

C18H13Cl3N2OS — CID 136844867

IUPAC(5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3Cl)S2)c1
InChIInChI=1S/C18H13Cl3N2OS/c1-9-3-10(2)5-13(4-9)22-18-23-17(24)15(25-18)7-11-6-12(19)8-14(20)16(11)21/h3-8H,1-2H3,(H,22,23,24)/b15-7+
InChIKeyRNGKHWBQQIQKDW-VIZOYTHASA-N
MW411.74 g/mol
LogP6.16
Rot. Bonds2

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

(5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136844867) has the molecular formula C18H13Cl3N2OS and a molecular weight of 411.74 g/mol. Its IUPAC name is (5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID136844867
Molecular FormulaC18H13Cl3N2OS
Molecular Weight411.74 g/mol
Exact Mass409.98
IUPAC Name(5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3Cl)S2)c1
InChIInChI=1S/C18H13Cl3N2OS/c1-9-3-10(2)5-13(4-9)22-18-23-17(24)15(25-18)7-11-6-12(19)8-14(20)16(11)21/h3-8H,1-2H3,(H,22,23,24)/b15-7+
InChIKeyRNGKHWBQQIQKDW-VIZOYTHASA-N
XLogP6.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.74
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-chlorophenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135957458
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135810389
2-(3,5-dimethylphenyl)imino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135527338
5-[(4-bromophenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500656
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(4-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136844863
5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136700717
(5Z)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069633
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064791
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135445025
(5E)-2-(3-chlorophenyl)imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062838
2-(3-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486627
2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135431995

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one (CID 136844867) is (5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3Cl)S2)c1.
What is the InChIKey of (5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RNGKHWBQQIQKDW-VIZOYTHASA-N. The full InChI is InChI=1S/C18H13Cl3N2OS/c1-9-3-10(2)5-13(4-9)22-18-23-17(24)15(25-18)7-11-6-12(19)8-14(20)16(11)21/h3-8H,1-2H3,(H,22,23,24)/b15-7+.
What are the key properties of (5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 411.74 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3,5-dimethylphenyl)imino-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136844867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).